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| SMILES: | Fc1ccccc1CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)-c1ccccc1 |
| InChI: | InChI=1/C24H25FN4O/c1-17-14-22(18-8-3-2-4-9-18)28-24(27-17)29-13-7-11-20(16-29)23(30)26-15-19-10-5-6-12-21(19)25/h2-6,8-10,12,14,20H,7,11,13,15-16H2,1H3,(H,26,30)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.5368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.489 g/mol | logS: -6.06977 | SlogP: 4.39032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064663 | Sterimol/B1: 2.38824 | Sterimol/B2: 2.56687 | Sterimol/B3: 6.19625 | |||
| Sterimol/B4: 9.25712 | Sterimol/L: 18.8521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.138 | Positive charged surface: 440.334 | Negative charged surface: 263.212 | Volume: 395.375 | |||
| Hydrophobic surface: 639.871 | Hydrophilic surface: 69.267 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.