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| SMILES: | OC(=O)C(CCC(=O)Nc1nn(cc1)-c1ccccc1)CCC |
| InChI: | InChI=1/C17H21N3O3/c1-2-6-13(17(22)23)9-10-16(21)18-15-11-12-20(19-15)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23)(H,18,19,21)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.3913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.373 g/mol | logS: -3.2458 | SlogP: 3.0919 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0158409 | Sterimol/B1: 2.62243 | Sterimol/B2: 2.86799 | Sterimol/B3: 3.63861 | |||
| Sterimol/B4: 5.442 | Sterimol/L: 21.0508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.738 | Positive charged surface: 372.611 | Negative charged surface: 231.127 | Volume: 306.5 | |||
| Hydrophobic surface: 414.164 | Hydrophilic surface: 189.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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