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| SMILES: | O=C(NC1CCCCC1)C([NH+]1CC(CCC1)C)c1ccccc1 |
| InChI: | InChI=1/C20H30N2O/c1-16-9-8-14-22(15-16)19(17-10-4-2-5-11-17)20(23)21-18-12-6-3-7-13-18/h2,4-5,10-11,16,18-19H,3,6-9,12-15H2,1H3,(H,21,23)/p+1/t16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.385 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.481 g/mol | logS: -3.83157 | SlogP: 2.5869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0748728 | Sterimol/B1: 3.72936 | Sterimol/B2: 3.85409 | Sterimol/B3: 4.8807 | |||
| Sterimol/B4: 7.65328 | Sterimol/L: 16.3218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.495 | Positive charged surface: 463.735 | Negative charged surface: 146.761 | Volume: 345.625 | |||
| Hydrophobic surface: 557.139 | Hydrophilic surface: 53.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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