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| SMILES: | O(C(=O)C1CCN(CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCCC1)CC |
| InChI: | InChI=1/C23H33N3O4/c1-2-30-20(27)19-11-15-26(16-12-19)21(28)23(13-7-4-8-14-23)25-22(29)24-17-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3,(H2,24,25,29) |
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Potential Energy Epot(MMFF94)=61.1665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.534 g/mol | logS: -3.95419 | SlogP: 3.2568 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165416 | Sterimol/B1: 2.57089 | Sterimol/B2: 4.46929 | Sterimol/B3: 6.63313 | |||
| Sterimol/B4: 9.69571 | Sterimol/L: 17.1027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.763 | Positive charged surface: 504.169 | Negative charged surface: 215.593 | Volume: 410.375 | |||
| Hydrophobic surface: 608.015 | Hydrophilic surface: 111.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.