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| SMILES: | O(\C(=N/C(=O)c1ccccc1C)\NC(CCC[NH+](CC)CC)C)CC |
| InChI: | InChI=1/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.7012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.511 g/mol | logS: -4.14971 | SlogP: 2.21072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.2926 | Sterimol/B1: 2.44427 | Sterimol/B2: 6.23973 | Sterimol/B3: 6.77821 | |||
| Sterimol/B4: 7.52722 | Sterimol/L: 13.1598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.68 | Positive charged surface: 517.231 | Negative charged surface: 191.449 | Volume: 383.625 | |||
| Hydrophobic surface: 584.697 | Hydrophilic surface: 123.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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