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| SMILES: | Fc1ccccc1CN1CCc2c(cc(OC)c(OC)c2)C1CNC(=O)C1CCCC1 |
| InChI: | InChI=1/C25H31FN2O3/c1-30-23-13-18-11-12-28(16-19-9-5-6-10-21(19)26)22(20(18)14-24(23)31-2)15-27-25(29)17-7-3-4-8-17/h5-6,9-10,13-14,17,22H,3-4,7-8,11-12,15-16H2,1-2H3,(H,27,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.532 g/mol | logS: -5.11571 | SlogP: 4.61057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.243519 | Sterimol/B1: 2.17114 | Sterimol/B2: 5.55095 | Sterimol/B3: 6.95385 | |||
| Sterimol/B4: 8.62267 | Sterimol/L: 15.0073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.851 | Positive charged surface: 529.934 | Negative charged surface: 162.916 | Volume: 418.25 | |||
| Hydrophobic surface: 647.424 | Hydrophilic surface: 45.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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