Table 2.
Different physicochemical parameters/properties contributing the drug score by MolSoft drug likeness tool. *MF- Molecular formula, MW- Molecular weight, HBA- Hydrogen bond acceptor, HBD- Hydrogen bond donor, PSA- Polar surface area, Mol Vol- Molecular volume.
| Properties | CID74427946 | CID74427945 | CID360883 | CID193721 | CID51416859 |
|---|---|---|---|---|---|
| MF* | C20H38N6O4 | C20H39N6O4 | C14H27N5O3 | C14H27N5O3 | C20H39N6O4 |
| MW* | 426.30 | 427.30 | 313.21 | 314.32 | 421.30 |
| No. of HBA* | 5 | 5 | 4 | 4 | 4 |
| No. of HBD* | 7 (>5) | 8 (>5) | 6 (>5) | 6 (>5) | 8 (>5) |
| Mol LogP | −0.25 | −0.98 | −0.28 | −0.27 | −0.19 |
| Mol LogS | −3.76 | −3.76 | −2.43 | −2.45 | −3.76 |
| Mol PSA* (moles/L) | 137.22A2 | 137.22A2 | 112.91A2 | 113.21A2 | 137.22A2 |
| Mol Vol* | 452.55A3 | 446.95A3 | 328.01A3 | 328.01A3 | 448.81A3 |
| No. of stereo centres | 3 | 3 | 2 | 2 | 3 |
| Drug likeness model score | −0.21 | −0.30 | −0.59 | −0.58 | −0.69 |