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| SMILES: | Fc1ccc(NC(=O)C2N(CCC2)C(=O)Nc2cc(ccc2)C(=O)C)cc1 |
| InChI: | InChI=1/C20H20FN3O3/c1-13(25)14-4-2-5-17(12-14)23-20(27)24-11-3-6-18(24)19(26)22-16-9-7-15(21)8-10-16/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.2492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.396 g/mol | logS: -4.47826 | SlogP: 3.6633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0669203 | Sterimol/B1: 3.13715 | Sterimol/B2: 3.62509 | Sterimol/B3: 4.15907 | |||
| Sterimol/B4: 9.8312 | Sterimol/L: 14.3139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.598 | Positive charged surface: 377.041 | Negative charged surface: 256.556 | Volume: 342.5 | |||
| Hydrophobic surface: 538.313 | Hydrophilic surface: 95.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.