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| SMILES: | O=C(NC1CC2[NH+](C(C1)CCC2)CC(=O)N1CCCc2c1cccc2)C1CCCCC1 |
| InChI: | InChI=1/C26H37N3O2/c30-25(28-15-7-11-19-8-4-5-14-24(19)28)18-29-22-12-6-13-23(29)17-21(16-22)27-26(31)20-9-2-1-3-10-20/h4-5,8,14,20-23H,1-3,6-7,9-13,15-18H2,(H,27,31)/p+1/t21-,22+,23- |
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Potential Energy Epot(MMFF94)=68.1446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.609 g/mol | logS: -5.07374 | SlogP: 2.63067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510898 | Sterimol/B1: 2.44696 | Sterimol/B2: 3.93243 | Sterimol/B3: 4.13505 | |||
| Sterimol/B4: 10.0897 | Sterimol/L: 20.1908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.035 | Positive charged surface: 562.906 | Negative charged surface: 177.129 | Volume: 440.625 | |||
| Hydrophobic surface: 684.235 | Hydrophilic surface: 55.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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