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| SMILES: | O1CCCC1C[NH+]1CCN(CC1)C(C(=O)Nc1cc(ccc1C)C)c1ccccc1 |
| InChI: | InChI=1/C25H33N3O2/c1-19-10-11-20(2)23(17-19)26-25(29)24(21-7-4-3-5-8-21)28-14-12-27(13-15-28)18-22-9-6-16-30-22/h3-5,7-8,10-11,17,22,24H,6,9,12-16,18H2,1-2H3,(H,26,29)/p+1/t22-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.016 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.566 g/mol | logS: -4.60451 | SlogP: 2.45824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111888 | Sterimol/B1: 2.39952 | Sterimol/B2: 2.44275 | Sterimol/B3: 6.84883 | |||
| Sterimol/B4: 11.0359 | Sterimol/L: 18.2801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.339 | Positive charged surface: 538.483 | Negative charged surface: 201.855 | Volume: 429.625 | |||
| Hydrophobic surface: 702.255 | Hydrophilic surface: 38.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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