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| SMILES: | O=C(NC(=O)NC)C(NC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C16H23N3O2/c1-17-16(21)19-15(20)14(12-8-4-2-5-9-12)18-13-10-6-3-7-11-13/h2,4-5,8-9,13-14,18H,3,6-7,10-11H2,1H3,(H2,17,19,20,21)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.7455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.379 g/mol | logS: -2.99762 | SlogP: 2.2011 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879941 | Sterimol/B1: 3.14323 | Sterimol/B2: 3.48048 | Sterimol/B3: 3.9277 | |||
| Sterimol/B4: 7.726 | Sterimol/L: 16.0579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.05 | Positive charged surface: 405.975 | Negative charged surface: 146.075 | Volume: 292.25 | |||
| Hydrophobic surface: 447.758 | Hydrophilic surface: 104.292 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.