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| SMILES: | Fc1cc(F)ccc1NC(=O)C1CC2N(CCC2)C12c1c(N(C)C2=O)cccc1 |
| InChI: | InChI=1/C22H21F2N3O2/c1-26-19-7-3-2-6-15(19)22(21(26)29)16(12-14-5-4-10-27(14)22)20(28)25-18-9-8-13(23)11-17(18)24/h2-3,6-9,11,14,16H,4-5,10,12H2,1H3,(H,25,28)/t14-,16-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=130.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.425 g/mol | logS: -4.74713 | SlogP: 3.571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.228211 | Sterimol/B1: 2.34207 | Sterimol/B2: 5.02622 | Sterimol/B3: 6.72159 | |||
| Sterimol/B4: 6.95069 | Sterimol/L: 15.0973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.744 | Positive charged surface: 372.69 | Negative charged surface: 217.054 | Volume: 356.125 | |||
| Hydrophobic surface: 553.897 | Hydrophilic surface: 35.847 | |||||
| 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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Ions/Tautomers related molecules
