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| SMILES: | Fc1ccc(F)cc1NC(=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)25-18-11-13(23)8-9-17(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)=141.3 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: 0.135548 | Sterimol/B1: 2.30897 | Sterimol/B2: 2.65219 | Sterimol/B3: 4.97831 | |||
| Sterimol/B4: 8.70631 | Sterimol/L: 14.8589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.212 | Positive charged surface: 371.72 | Negative charged surface: 198.491 | Volume: 354.25 | |||
| Hydrophobic surface: 528.06 | Hydrophilic surface: 42.152 | |||||
| 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
