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| SMILES: | O1CCOc2c1cc1C=C(CN(C(=O)c3ccccc3C)C3CCCC3)C(=O)Nc1c2 |
| InChI: | InChI=1/C25H26N2O4/c1-16-6-2-5-9-20(16)25(29)27(19-7-3-4-8-19)15-18-12-17-13-22-23(31-11-10-30-22)14-21(17)26-24(18)28/h2,5-6,9,12-14,19H,3-4,7-8,10-11,15H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=144.698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.493 g/mol | logS: -5.7387 | SlogP: 4.18672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134319 | Sterimol/B1: 2.07845 | Sterimol/B2: 4.9348 | Sterimol/B3: 6.45903 | |||
| Sterimol/B4: 7.83682 | Sterimol/L: 15.4349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.661 | Positive charged surface: 469.932 | Negative charged surface: 176.729 | Volume: 397.75 | |||
| Hydrophobic surface: 585.165 | Hydrophilic surface: 61.496 | |||||
| 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: 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.