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| SMILES: | Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1nccnc1 |
| InChI: | InChI=1/C22H23FN6O4/c23-15-4-1-3-14(11-15)21(32)29-10-9-28(22(33)17-12-24-7-8-25-17)13-18(29)20(31)27-16-5-2-6-26-19(16)30/h1,3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,(H,26,30)(H,27,31)/t16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=203.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.462 g/mol | logS: -2.23748 | SlogP: -0.0227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803017 | Sterimol/B1: 2.45717 | Sterimol/B2: 3.00307 | Sterimol/B3: 4.82541 | |||
| Sterimol/B4: 11.1761 | Sterimol/L: 15.8982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.727 | Positive charged surface: 487.427 | Negative charged surface: 195.299 | Volume: 399.625 | |||
| Hydrophobic surface: 530.399 | Hydrophilic surface: 152.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.