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| SMILES: | Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)c1ccc(cc1)C(C)C)C( F)(F)F |
| InChI: | InChI=1/C25H21F5N4O/c1-12(2)13-3-5-14(6-4-13)15-9-19-21(20(35)10-15)22(16-7-17(26)11-18(27)8-16)34-24(31-19)32-23(33-34)25(28,29)30/h3-9,11-12,15,21-22H,10H2,1-2H3,(H,31,32,33)/t15-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=159.171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.46 g/mol | logS: -7.56891 | SlogP: 6.3771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1063 | Sterimol/B1: 2.6454 | Sterimol/B2: 5.64392 | Sterimol/B3: 6.07016 | |||
| Sterimol/B4: 6.07066 | Sterimol/L: 17.4451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.265 | Positive charged surface: 331.398 | Negative charged surface: 360.867 | Volume: 408.75 | |||
| Hydrophobic surface: 433.553 | Hydrophilic surface: 258.712 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.