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| SMILES: | O=C([O-])c1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2C |
| InChI: | InChI=1/C20H19NO2/c1-12-4-2-6-16-15-5-3-7-17(15)19(21-18(12)16)13-8-10-14(11-9-13)20(22)23/h2-6,8-11,15,17,19,21H,7H2,1H3,(H,22,23)/p-1/t15-,17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.5628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.369 g/mol | logS: -4.0109 | SlogP: 3.28052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226404 | Sterimol/B1: 2.359 | Sterimol/B2: 2.43951 | Sterimol/B3: 5.69618 | |||
| Sterimol/B4: 8.54721 | Sterimol/L: 14.2694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.309 | Positive charged surface: 298.69 | Negative charged surface: 230.619 | Volume: 304.75 | |||
| Hydrophobic surface: 398.207 | Hydrophilic surface: 131.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| 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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