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| SMILES: | Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)Nc1cc(F)ccc1 |
| InChI: | InChI=1/C23H22F2N2O/c1-15-19-10-3-5-12-21(19)27(14-16-7-2-4-11-20(16)25)22(15)23(28)26-18-9-6-8-17(24)13-18/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=115.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.438 g/mol | logS: -5.45216 | SlogP: 5.52046 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114252 | Sterimol/B1: 2.2726 | Sterimol/B2: 2.78071 | Sterimol/B3: 4.65324 | |||
| Sterimol/B4: 9.93463 | Sterimol/L: 16.0233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.477 | Positive charged surface: 357.395 | Negative charged surface: 246.082 | Volume: 361.125 | |||
| Hydrophobic surface: 566.668 | Hydrophilic surface: 36.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.