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| SMILES: | Fc1cc(NC(=O)CN2C(=O)C(NC2=O)CCc2ccccc2)ccc1C |
| InChI: | InChI=1/C20H20FN3O3/c1-13-7-9-15(11-16(13)21)22-18(25)12-24-19(26)17(23-20(24)27)10-8-14-5-3-2-4-6-14/h2-7,9,11,17H,8,10,12H2,1H3,(H,22,25)(H,23,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.396 g/mol | logS: -4.51751 | SlogP: 2.62579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0654275 | Sterimol/B1: 2.71835 | Sterimol/B2: 3.93917 | Sterimol/B3: 3.9497 | |||
| Sterimol/B4: 8.21729 | Sterimol/L: 16.7587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.434 | Positive charged surface: 375.01 | Negative charged surface: 272.424 | Volume: 342.375 | |||
| Hydrophobic surface: 504.704 | Hydrophilic surface: 142.73 | |||||
| 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.