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| SMILES: | O=C(NCCc1c2c([nH]c1)cccc2)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,20H,6-7,9-10H2,(H,19,21)(H,22,23)/p-1/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=9.48813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.361 g/mol | logS: -2.07013 | SlogP: 1.15887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0531412 | Sterimol/B1: 3.12119 | Sterimol/B2: 3.24545 | Sterimol/B3: 3.92781 | |||
| Sterimol/B4: 6.82655 | Sterimol/L: 15.726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.025 | Positive charged surface: 339.856 | Negative charged surface: 214.786 | Volume: 300.125 | |||
| Hydrophobic surface: 394.756 | Hydrophilic surface: 164.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| 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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