Table 2.
Molecular properties of best compounds predicted by Molinspiration tool such as logP, TPAS (topo polar surface area), MW (molecular weight), nON (hydrogen acceptor), nOHNH (hydrogen donor), nviolations, nrotb (rotatable bond), and volume
| ZINC ID | Parameters | |||||||
|---|---|---|---|---|---|---|---|---|
| miLogP | TPSA | MW | nON | nOHNH | nviolations | nrotb | Volume | |
| Zinc67664832 | − 0.26 | 128.10 | 437.90 | 9 | 4 | 0 | 12 | 384.13 |
| Zinc20267861 | 3.49 | 102.97 | 485.36 | 8 | 2 | 0 | 12 | 414.34 |
| Zinc18204217 | − 0.98 | 123.39 | 501.97 | 8 | 2 | 1 | 5 | 383.76 |
| Zinc38735350 | − 0.41 | 138.39 | 469.97 | 9 | 7 | 1 | 14 | 419.62 |
| Zinc33254827 | 2.82 | 82.46 | 395.46 | 7 | 1 | 0 | 6 | 365.40 |
| Amlodipine (Query) | − 0.45 | 101.51 | 409.89 | 7 | 4 | 0 | 10 | 364.70 |