 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.4529 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: 0.0308408 | Sterimol/B1: 2.25032 | Sterimol/B2: 2.67189 | Sterimol/B3: 3.73137 | |||
| Sterimol/B4: 13.1468 | Sterimol/L: 17.7423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.354 | Positive charged surface: 442.273 | Negative charged surface: 245.081 | Volume: 371.75 | |||
| Hydrophobic surface: 610.494 | Hydrophilic surface: 76.86 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.