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| SMILES: | OC(=O)CC1(CCCCC1)CC(=O)Nc1ncc2c(c1)cccc2 |
| InChI: | InChI=1/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22) |
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Potential Energy Epot(MMFF94)=93.6771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.396 g/mol | logS: -4.95348 | SlogP: 3.9886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0587272 | Sterimol/B1: 3.08838 | Sterimol/B2: 3.72707 | Sterimol/B3: 3.85559 | |||
| Sterimol/B4: 6.34399 | Sterimol/L: 16.2853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.728 | Positive charged surface: 369.737 | Negative charged surface: 179.288 | Volume: 311.875 | |||
| Hydrophobic surface: 426.845 | Hydrophilic surface: 133.883 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules
