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| SMILES: | Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(Cc1occc1)C(CCCC)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C25H31FN6O3/c1-2-3-10-22(25(34)27-20-7-4-5-8-20)31(16-21-9-6-15-35-21)23(33)17-32-29-24(28-30-32)18-11-13-19(26)14-12-18/h6,9,11-15,20,22H,2-5,7-8,10,16-17H2,1H3,(H,27,34)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.4281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.56 g/mol | logS: -6.48407 | SlogP: 4.2514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159053 | Sterimol/B1: 2.54567 | Sterimol/B2: 4.08831 | Sterimol/B3: 7.1857 | |||
| Sterimol/B4: 11.6194 | Sterimol/L: 16.8218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.342 | Positive charged surface: 479.774 | Negative charged surface: 301.568 | Volume: 458.25 | |||
| Hydrophobic surface: 646.457 | Hydrophilic surface: 134.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.