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| SMILES: | Fc1cc(NC(=O)C2C(C3C(=NC2=C)CCCC3=O)c2ccc(cc2)C)ccc1 |
| InChI: | InChI=1/C24H23FN2O2/c1-14-9-11-16(12-10-14)22-21(24(29)27-18-6-3-5-17(25)13-18)15(2)26-19-7-4-8-20(28)23(19)22/h3,5-6,9-13,21-23H,2,4,7-8H2,1H3,(H,27,29)/t21-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.458 g/mol | logS: -5.1553 | SlogP: 4.81012 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.127947 | Sterimol/B1: 2.01801 | Sterimol/B2: 3.403 | Sterimol/B3: 4.78594 | |||
| Sterimol/B4: 11.3488 | Sterimol/L: 16.1072 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.308 | Positive charged surface: 383.052 | Negative charged surface: 261.256 | Volume: 373.875 | |||
| Hydrophobic surface: 558.345 | Hydrophilic surface: 85.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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