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| SMILES: | O(C(=O)Nc1ccccc1)C1C2CCC1CCC2[NH+]1CCCCC1 |
| InChI: | InChI=1/C20H28N2O2/c23-20(21-16-7-3-1-4-8-16)24-19-15-9-11-17(19)18(12-10-15)22-13-5-2-6-14-22/h1,3-4,7-8,15,17-19H,2,5-6,9-14H2,(H,21,23)/p+1/t15-,17+,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.1216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.464 g/mol | logS: -3.54886 | SlogP: 2.8611 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661226 | Sterimol/B1: 2.89864 | Sterimol/B2: 4.10824 | Sterimol/B3: 4.68738 | |||
| Sterimol/B4: 5.88325 | Sterimol/L: 18.7397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.82 | Positive charged surface: 448.507 | Negative charged surface: 160.313 | Volume: 342.25 | |||
| Hydrophobic surface: 549.067 | Hydrophilic surface: 59.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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