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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(C)c1ccccc1)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C24H31N3O2/c1-16(2)13-22(24(29)26-17(3)18-9-5-4-6-10-18)27-23(28)21-14-19-11-7-8-12-20(19)15-25-21/h4-12,16-17,21-22,25H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t17-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=113.131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.531 g/mol | logS: -5.30892 | SlogP: 3.47107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0668566 | Sterimol/B1: 2.24685 | Sterimol/B2: 2.84339 | Sterimol/B3: 5.09304 | |||
| Sterimol/B4: 8.20464 | Sterimol/L: 20.479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.17 | Positive charged surface: 429.829 | Negative charged surface: 256.341 | Volume: 403.375 | |||
| Hydrophobic surface: 552.316 | Hydrophilic surface: 133.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.