 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(F)cc1NC(=O)C1CC2N(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)/t13-,15-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=127.268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.398 g/mol | logS: -4.85312 | SlogP: 3.5467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153816 | Sterimol/B1: 2.38779 | Sterimol/B2: 3.13861 | Sterimol/B3: 5.23515 | |||
| Sterimol/B4: 8.78747 | Sterimol/L: 14.8467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.918 | Positive charged surface: 347.77 | Negative charged surface: 229.147 | Volume: 338.125 | |||
| Hydrophobic surface: 511.023 | Hydrophilic surface: 65.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
Ions/Tautomers related molecules
