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| SMILES: | Fc1ccccc1NC(=O)C1C(C2C(=NC1=C)CCCC2=O)c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C25H26FN3O2/c1-15-22(25(31)28-19-8-5-4-7-18(19)26)23(16-11-13-17(14-12-16)29(2)3)24-20(27-15)9-6-10-21(24)30/h4-5,7-8,11-14,22-24H,1,6,9-10H2,2-3H3,(H,28,31)/t22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.5 g/mol | logS: -4.60879 | SlogP: 4.5677 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.155465 | Sterimol/B1: 2.5434 | Sterimol/B2: 3.54013 | Sterimol/B3: 4.51098 | |||
| Sterimol/B4: 11.8737 | Sterimol/L: 16.0075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.856 | Positive charged surface: 455.729 | Negative charged surface: 223.128 | Volume: 403.5 | |||
| Hydrophobic surface: 597.337 | Hydrophilic surface: 81.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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