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| SMILES: | Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C25H27FN2O/c1-17-21-13-7-9-15-23(21)28(16-20-12-6-8-14-22(20)26)24(17)25(29)27-18(2)19-10-4-3-5-11-19/h3-6,8,10-12,14,18H,7,9,13,15-16H2,1-2H3,(H,27,29)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.502 g/mol | logS: -5.42843 | SlogP: 5.71556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107468 | Sterimol/B1: 2.24039 | Sterimol/B2: 2.3023 | Sterimol/B3: 5.20305 | |||
| Sterimol/B4: 9.61944 | Sterimol/L: 16.1268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.325 | Positive charged surface: 398.666 | Negative charged surface: 218.659 | Volume: 389.375 | |||
| Hydrophobic surface: 560.654 | Hydrophilic surface: 56.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.