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| SMILES: | O=C(NC1CCCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1 |
| InChI: | InChI=1/C24H28N2O/c1-17-18(2)26(16-19-9-5-3-6-10-19)23-14-13-20(15-22(17)23)24(27)25-21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21H,4,7-8,11-12,16H2,1-2H3,(H,25,27) |
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Potential Energy Epot(MMFF94)=66.2677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.501 g/mol | logS: -5.42782 | SlogP: 5.63534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443945 | Sterimol/B1: 2.29327 | Sterimol/B2: 2.42253 | Sterimol/B3: 4.80307 | |||
| Sterimol/B4: 9.57665 | Sterimol/L: 18.6273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.582 | Positive charged surface: 422.68 | Negative charged surface: 229.096 | Volume: 379.625 | |||
| Hydrophobic surface: 606.179 | Hydrophilic surface: 51.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.