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| SMILES: | Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C23H21FN4O2/c1-14-26-27(23(30)21-12-16-11-17(24)9-10-20(16)28(14)21)13-22(29)25-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-12,19H,4,6,8,13H2,1H3,(H,25,29)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.445 g/mol | logS: -5.64836 | SlogP: 3.70697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0444016 | Sterimol/B1: 2.39038 | Sterimol/B2: 2.9898 | Sterimol/B3: 4.51562 | |||
| Sterimol/B4: 8.53667 | Sterimol/L: 18.2875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.382 | Positive charged surface: 375.505 | Negative charged surface: 269.4 | Volume: 373 | |||
| Hydrophobic surface: 557.652 | Hydrophilic surface: 92.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.