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| SMILES: | O=C(NC(=O)NCc1ccccc1)C[NH+]1CCCC1c1n(ccc1)C |
| InChI: | InChI=1/C19H24N4O2/c1-22-11-5-9-16(22)17-10-6-12-23(17)14-18(24)21-19(25)20-13-15-7-3-2-4-8-15/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H2,20,21,24,25)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=14.2815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.435 g/mol | logS: -2.44347 | SlogP: 1.492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0669576 | Sterimol/B1: 2.51849 | Sterimol/B2: 2.5275 | Sterimol/B3: 5.4007 | |||
| Sterimol/B4: 7.81559 | Sterimol/L: 18.073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.346 | Positive charged surface: 433.631 | Negative charged surface: 211.715 | Volume: 346.625 | |||
| Hydrophobic surface: 505.982 | Hydrophilic surface: 139.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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