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| SMILES: | O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC |
| InChI: | InChI=1/C26H31N3O/c1-4-19-12-14-20(15-13-19)27-25-16-22(21-9-5-6-10-24(21)28-25)26(30)29-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-18,23H,4,7-8,11H2,1-3H3,(H,27,28)(H,29,30)/t17-,18+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.554 g/mol | logS: -7.2284 | SlogP: 6.09527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636378 | Sterimol/B1: 3.42238 | Sterimol/B2: 3.56204 | Sterimol/B3: 5.34341 | |||
| Sterimol/B4: 9.68848 | Sterimol/L: 18.2814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.791 | Positive charged surface: 461.638 | Negative charged surface: 238.906 | Volume: 416.875 | |||
| Hydrophobic surface: 591.779 | Hydrophilic surface: 114.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.