 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(F)cc1NC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C21H19F2N3O2/c22-12-7-8-16(23)18(10-12)24-19(27)15-11-13-4-3-9-26(13)21(15)14-5-1-2-6-17(14)25-20(21)28/h1-2,5-8,10,13,15H,3-4,9,11H2,(H,24,27)(H,25,28)/p+1/t13-,15-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.2415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.406 g/mol | logS: -4.82873 | SlogP: 2.1296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13635 | Sterimol/B1: 2.59906 | Sterimol/B2: 2.76264 | Sterimol/B3: 5.39288 | |||
| Sterimol/B4: 8.23749 | Sterimol/L: 15.3931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.889 | Positive charged surface: 358.06 | Negative charged surface: 215.829 | Volume: 347 | |||
| Hydrophobic surface: 485.606 | Hydrophilic surface: 88.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
