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| SMILES: | Clc1ccccc1COc1ccc(cc1)-c1nn(cc1\C=C(\C(=O)NC1CCCCC1)/C#N)-c1 ccccc1 |
| InChI: | InChI=1/C32H29ClN4O2/c33-30-14-8-7-9-24(30)22-39-29-17-15-23(16-18-29)31-26(21-37(36-31)28-12-5-2-6-13-28)19-25(20-34)32(38)35-27-10-3-1-4-11-27/h2,5-9,12-19,21,27H,1,3-4,10-11,22H2,(H,35,38)/b25-19+ |
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Potential Energy Epot(MMFF94)=128.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.063 g/mol | logS: -8.99659 | SlogP: 7.39398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0219958 | Sterimol/B1: 2.46196 | Sterimol/B2: 3.19602 | Sterimol/B3: 3.65889 | |||
| Sterimol/B4: 16.1113 | Sterimol/L: 20.6479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 895.368 | Positive charged surface: 485.062 | Negative charged surface: 410.306 | Volume: 515.75 | |||
| Hydrophobic surface: 778.813 | Hydrophilic surface: 116.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.