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| SMILES: | Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)Nc3ccc(cc3)C(=O)C)C2OC1 |
| InChI: | InChI=1/C25H24FN5O4/c1-14(32)15-5-7-18(8-6-15)28-25(33)31-21-13-35-22-20(12-34-23(21)22)30-24-27-10-9-19(29-24)16-3-2-4-17(26)11-16/h2-11,20-23H,12-13H2,1H3,(H,27,29,30)(H2,28,31,33)/t20-,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.496 g/mol | logS: -6.10898 | SlogP: 3.2537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0131694 | Sterimol/B1: 3.44854 | Sterimol/B2: 3.81361 | Sterimol/B3: 4.55365 | |||
| Sterimol/B4: 5.8887 | Sterimol/L: 26.646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.491 | Positive charged surface: 499.161 | Negative charged surface: 274.968 | Volume: 433.625 | |||
| Hydrophobic surface: 607.848 | Hydrophilic surface: 170.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.