Table 3. Molinspiration Calculations of (L1–L11) and Benomyl.
| molinspiration
calculationsa |
drug-likenessb |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| molecule | TPSA | NONH | NV | VOL | GPCRL | ICM | KI | NRL | PI | EI |
| L1 | 59.42 | 2 | 0 | 248.06 | –0.52 | –0.31 | –0.67 | –0.46 | –0.45 | 0.12 |
| L2 | 50.19 | 1 | 0 | 223.60 | –0.69 | –0.32 | –0.78 | –0.79 | –0.65 | 0.11 |
| L3 | 63.08 | 1 | 0 | 201.56 | –0.49 | –0.20 | –0.60 | –0.66 | –0.41 | 0.31 |
| L4 | 50.19 | 1 | 0 | 196.43 | –0.92 | –0.65 | –1.00 | –1.14 | –0.84 | –0.00 |
| L5 | 63.33 | 1 | 0 | 187.28 | –0.84 | –0.64 | –1.10 | –1.12 | –0.95 | –0.02 |
| L6 | 50.19 | 1 | 0 | 196.43 | –0.69 | –0.28 | –0.83 | –0.82 | –0.65 | 0.17 |
| L7 | 50.44 | 1 | 0 | 235.43 | –0.67 | –0.44 | –0.80 | –0.59 | –0.66 | –0.07 |
| L8 | 63.58 | 1 | 0 | 173.01 | –1.27 | –0.86 | –1.49 | –1.40 | –1.33 | –0.35 |
| L9 | 59.67 | 1 | 0 | 216.98 | –1.03 | –0.67 | –1.20 | –0.93 | –1.06 | –0.29 |
| L10 | 50.44 | 1 | 0 | 182.15 | –1.54 | –1.15 | –1.66 | –1.64 | –1.55 | –0.57 |
| L11 | 50.44 | 1 | 0 | 208.00 | –1.14 | –0.72 | –1.34 | –1.08 | –1.18 | –0.35 |
| benomyl | 85.26 | 2 | 0 | 264.53 | 0.36 | 0.21 | 0.33 | –0.68 | –0.04 | 0.28 |
a
TPSA, total molecular polar surface area; NONH, number of OH···N and O···NH interactions; NV, number of violation of five Lipinsky rules; and VOL, volume.
b
GPCRL, GPCR ligand; ICM, ion-channel modulator; KI, kinase inhibitor; NRL, nuclear receptor ligand, PI, protease inhibitor; and EI, enzyme inhibitor.