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| SMILES: | Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)NCC2OCCC2)cc1 |
| InChI: | InChI=1/C22H22FN3O3/c1-28-18-5-2-4-15(12-18)21-20(22(27)24-13-19-6-3-11-29-19)14-26(25-21)17-9-7-16(23)8-10-17/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,24,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.434 g/mol | logS: -5.12048 | SlogP: 3.5958 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0361663 | Sterimol/B1: 2.26869 | Sterimol/B2: 2.70482 | Sterimol/B3: 4.08449 | |||
| Sterimol/B4: 13.1005 | Sterimol/L: 17.6926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.744 | Positive charged surface: 443.198 | Negative charged surface: 244.547 | Volume: 370.75 | |||
| Hydrophobic surface: 609.688 | Hydrophilic surface: 78.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.