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| SMILES: | FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2O C1 |
| InChI: | InChI=1/C25H23F3N4O4/c1-34-17-8-4-14(5-9-17)18-10-11-29-24(31-18)32-20-13-36-21-19(12-35-22(20)21)30-23(33)15-2-6-16(7-3-15)25(26,27)28/h2-11,19-22H,12-13H2,1H3,(H,30,33)(H,29,31,32)/t19-,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.852 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.477 g/mol | logS: -6.71148 | SlogP: 3.8592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0145334 | Sterimol/B1: 3.15803 | Sterimol/B2: 3.63399 | Sterimol/B3: 3.69321 | |||
| Sterimol/B4: 8.05596 | Sterimol/L: 25.0548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.822 | Positive charged surface: 477.054 | Negative charged surface: 307.359 | Volume: 433.625 | |||
| Hydrophobic surface: 566.134 | Hydrophilic surface: 223.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.