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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CCCC[NH3+])C |
| InChI: | InChI=1/C19H26N4O2/c1-13(22-19(25)17(21)8-4-5-11-20)18(24)23-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17H,4-5,8,11,20-21H2,1H3,(H,22,25)(H,23,24)/p+2/t13-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.6861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.459 g/mol | logS: -3.90388 | SlogP: 0.3057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435103 | Sterimol/B1: 1.98168 | Sterimol/B2: 2.96092 | Sterimol/B3: 5.72949 | |||
| Sterimol/B4: 7.56115 | Sterimol/L: 20.1129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.427 | Positive charged surface: 479.459 | Negative charged surface: 188.485 | Volume: 354.625 | |||
| Hydrophobic surface: 451.187 | Hydrophilic surface: 228.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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