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| SMILES: | O=C(N)C1CCN(CC1)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C18H25N3O2/c19-18(23)14-8-10-21(11-9-14)12-17(22)20-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,14,16H,3,5,7-12H2,(H2,19,23)(H,20,22)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.4084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.417 g/mol | logS: -2.91718 | SlogP: 1.47297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476219 | Sterimol/B1: 2.50118 | Sterimol/B2: 2.72606 | Sterimol/B3: 4.13962 | |||
| Sterimol/B4: 7.41498 | Sterimol/L: 16.1632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.309 | Positive charged surface: 408.994 | Negative charged surface: 158.315 | Volume: 315.25 | |||
| Hydrophobic surface: 430.965 | Hydrophilic surface: 136.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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
