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| SMILES: | O(C)c1ccccc1C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1 |
| InChI: | InChI=1/C25H32N2O3/c1-30-22-13-6-5-11-20(22)24-21-12-7-8-14-25(21,29)15-16-27(24)18-23(28)26-17-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,29H,7-8,12,14-18H2,1H3,(H,26,28)/p+1/t21-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.2098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.55 g/mol | logS: -4.71656 | SlogP: 2.6245 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115009 | Sterimol/B1: 2.31205 | Sterimol/B2: 2.55275 | Sterimol/B3: 7.1053 | |||
| Sterimol/B4: 9.16875 | Sterimol/L: 18.2332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.038 | Positive charged surface: 518.819 | Negative charged surface: 187.219 | Volume: 423.5 | |||
| Hydrophobic surface: 626.668 | Hydrophilic surface: 79.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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