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| SMILES: | Fc1ccc(cc1)\C=N\N=C\1/CCC2C3C(CCC/12C)C1(C(CC(O)CC1)=CC3)C |
| InChI: | InChI=1/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,16,20-23,30H,8-15H2,1-2H3/b28-16+,29-24+/t20-,21+,22-,23-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=136.882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.561 g/mol | logS: -5.90781 | SlogP: 5.9243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0903286 | Sterimol/B1: 2.07922 | Sterimol/B2: 4.08772 | Sterimol/B3: 4.39379 | |||
| Sterimol/B4: 8.38373 | Sterimol/L: 18.7568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.379 | Positive charged surface: 451.082 | Negative charged surface: 213.297 | Volume: 411.75 | |||
| Hydrophobic surface: 546.787 | Hydrophilic surface: 117.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.