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| SMILES: | Fc1cc(ccc1)C1C2C(=NC(=C)C1C(=O)Nc1ncccc1)CC(CC2=O)C |
| InChI: | InChI=1/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-9,12-13,20-22H,2,10-11H2,1H3,(H,25,27,29)/t13-,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.446 g/mol | logS: -4.24972 | SlogP: 4.1427 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.16173 | Sterimol/B1: 2.19503 | Sterimol/B2: 4.09341 | Sterimol/B3: 4.8239 | |||
| Sterimol/B4: 9.20986 | Sterimol/L: 15.4869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.244 | Positive charged surface: 396.759 | Negative charged surface: 222.486 | Volume: 366.875 | |||
| Hydrophobic surface: 511.326 | Hydrophilic surface: 107.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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