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| SMILES: | O(C)c1ccccc1C([NH+]1CCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C19H22N2O3/c1-13-7-5-11-20-17(13)18(14-8-3-4-10-16(14)24-2)21-12-6-9-15(21)19(22)23/h3-5,7-8,10-11,15,18H,6,9,12H2,1-2H3,(H,22,23)/p+1/t15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.4174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.404 g/mol | logS: -2.65369 | SlogP: 1.71542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.428444 | Sterimol/B1: 2.43065 | Sterimol/B2: 5.68121 | Sterimol/B3: 5.72278 | |||
| Sterimol/B4: 7.28943 | Sterimol/L: 12.2705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.084 | Positive charged surface: 394.642 | Negative charged surface: 158.442 | Volume: 330.25 | |||
| Hydrophobic surface: 477.303 | Hydrophilic surface: 75.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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