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| SMILES: | OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C18H25N3O3/c22-15-11-16(17(23)19-13-7-3-1-4-8-13)21(12-15)18(24)20-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-16,22H,1,3-4,7-8,11-12H2,(H,19,23)(H,20,24)/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.416 g/mol | logS: -3.11398 | SlogP: 2.1026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0886791 | Sterimol/B1: 2.35871 | Sterimol/B2: 3.60444 | Sterimol/B3: 3.69226 | |||
| Sterimol/B4: 9.69074 | Sterimol/L: 15.8931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.962 | Positive charged surface: 424.968 | Negative charged surface: 175.994 | Volume: 328.125 | |||
| Hydrophobic surface: 493.816 | Hydrophilic surface: 107.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.