Table 3.
Selected molecular parameters obtained by B3LYP/6-31G∗∗ for anticancer.
| Compd | DM | PSA | Area | HBD | HBA | POLAR | Volume | HET | NOR |
|---|---|---|---|---|---|---|---|---|---|
| L1 | 3.55 | 63.812 | 539.77 | 0 | 8 | 82.62 | 518.87 | 10 | 5 |
| L2 | 4.02 | 56.96 | 545.26 | 0 | 7 | 82.85 | 523.59 | 12 | 5 |
| L3 | 6.63 | 55.694 | 524.23 | 0 | 7 | 81.36 | 505.1 | 10 | 5 |
| L4 | 5.18 | 57.679 | 526.97 | 0 | 7 | 81.44 | 505.6 | 10 | 5 |
| L5 | 6.5 | 58.249 | 525.32 | 0 | 7 | 81.4 | 505.41 | 10 | 5 |
| L6 | 3.68 | 61.257 | 538.28 | 0 | 8 | 82.85 | 518.63 | 10 | 5 |
| L7 | 5.9 | 58.608 | 529.33 | 0 | 7 | 81.74 | 509.93 | 9 | 5 |
| L8 | 2.65 | 104.593 | 536.28 | 1 | 10 | 82.49 | 518.83 | 12 | 5 |
| L9 | 3.21 | 57.413 | 510.17 | 0 | 7 | 80.62 | 495.92 | 10 | 5 |
| L10 | 3.3 | 58.468 | 515.43 | 0 | 7 | 80.7 | 496.34 | 10 | 5 |
| L11 | 2.33 | 57.185 | 526.95 | 0 | 7 | 81.76 | 509.43 | 9 | 5 |
| L12 | 4.89 | 58.158 | 532.64 | 0 | 7 | 82.13 | 514.41 | 8 | 5 |
| L13 | 4.05 | 57.194 | 527.18 | 0 | 7 | 81.73 | 509.47 | 9 | 5 |
| L14 | 2.54 | 56.777 | 528.95 | 0 | 7 | 81.8 | 509.77 | 9 | 5 |
| L15 | 5.34 | 57.236 | 589.15 | 0 | 7 | 86.26 | 564.87 | 9 | 5 |
| L16 | 1.82 | 56.239 | 585.25 | 0 | 7 | 86.23 | 564.33 | 9 | 5 |
| L17 | 3.95 | 59.366 | 552.15 | 0 | 7 | 83.33 | 528.51 | 9 | 5 |
| L18 | 1.5 | 77.827 | 616.19 | 0 | 10 | 88.46 | 591.33 | 12 | 5 |
| L19 | 6.99 | 58.575 | 548.48 | 0 | 7 | 82.94 | 523.81 | 10 | 5 |
| L20 | 1.65 | 57.603 | 551.29 | 0 | 7 | 83.34 | 528.32 | 10 | 5 |
∗PSA: polar surface area, HBD: hydrogen bond donor, HBA: hydrogen bond acceptor, HET: heteroatoms, NOR: number of organic residues.