Appendix II:Calculated two-dimensional molecular properties of compounds used in the present investigation
Compound | mol. wt. | CMR | ClogP | HBD | HBA | PSA | nrot |
|---|---|---|---|---|---|---|---|
| Amiodarone | 645.31 | 14.37 | 8.95 | 0 | 3 | 42.68 | 11 |
| Biperiden | 311.47 | 9.53 | 4.94 | 1 | 2 | 23.47 | 5 |
| Chlorpromazine | 318.87 | 9.38 | 5.30 | 0 | 3 | 6.48 | 4 |
| αVβ3 antagonista | 439.51 | 11.94 | 2.64 | 2 | 9 | 107.89 | 9 |
| Diltiazem | 414.52 | 11.58 | 3.65 | 0 | 7 | 59.08 | 7 |
| Epiroprim | 353.42 | 10.08 | 4.00 | 2 | 6 | 101.21 | 7 |
| Felodipine | 384.26 | 9.91 | 5.30 | 1 | 5 | 64.63 | 6 |
| Garenoxacin | 426.42 | 11.03 | 0.73 | 2 | 5 | 80.56 | 5 |
| Haloperidol | 375.87 | 10.26 | 3.85 | 1 | 3 | 40.54 | 6 |
| Flindokalner | 359.70 | 7.99 | 4.86 | 1 | 3 | 38.33 | 3 |
| Methadone | 429.60 | 12.62 | 4.46 | 1 | 3 | 40.54 | 2 |
| Midazolam | 309.45 | 9.78 | 4.17 | 0 | 2 | 20.31 | 7 |
| Mifepristone | 325.77 | 9.07 | 3.42 | 0 | 2 | 30.18 | 1 |
| Nifedipine | 346.34 | 9.07 | 3.12 | 1 | 7 | 132.49 | 6 |
| Ofloxacin | 361.37 | 9.29 | -0.51 | 1 | 6 | 75.01 | 2 |
| PNU-96391 | 281.42 | 7.93 | 2.36 | 0 | 3 | 37.38 | 4 |
| Propafenone | 341.45 | 10.09 | 3.64 | 2 | 4 | 58.56 | 11 |
| Remoxipride | 371.27 | 9.01 | 3.25 | 1 | 5 | 50.80 | 6 |
| Semaxanib | 238.29 | 7.30 | 2.83 | 2 | 2 | 44.89 | 1 |
| Verapamil | 454.61 | 13.15 | 4.47 | 0 | 6 | 63.95 | 13 |
| Vinorelbine | 778.94 | 21.39 | 5.94 | 2 | 11 | 133.87 | 10 |
↵ a 3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)propyl-imidazolidin-1-yl}-3(S)-(6-methoxy-pyridin-3-yl)propionic acid.