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| SMILES: | O=C1N(CCCCCCC(=O)NC(C(C)C)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C25H30N2O3/c1-18(2)23(19-12-6-5-7-13-19)26-22(28)16-8-3-4-11-17-27-24(29)20-14-9-10-15-21(20)25(27)30/h5-7,9-10,12-15,18,23H,3-4,8,11,16-17H2,1-2H3,(H,26,28)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.526 g/mol | logS: -5.6084 | SlogP: 4.8421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0310758 | Sterimol/B1: 2.3387 | Sterimol/B2: 3.28671 | Sterimol/B3: 4.42539 | |||
| Sterimol/B4: 7.61966 | Sterimol/L: 22.7539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.922 | Positive charged surface: 474.53 | Negative charged surface: 271.392 | Volume: 413.625 | |||
| Hydrophobic surface: 612.282 | Hydrophilic surface: 133.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.