 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1cc(ccc1)CC(NC(=O)C)C(=O)N1CCN(CC1)C(=O)C1CCCCC1 |
| InChI: | InChI=1/C22H30FN3O3/c1-16(27)24-20(15-17-6-5-9-19(23)14-17)22(29)26-12-10-25(11-13-26)21(28)18-7-3-2-4-8-18/h5-6,9,14,18,20H,2-4,7-8,10-13,15H2,1H3,(H,24,27)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=103.594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.498 g/mol | logS: -4.03134 | SlogP: 2.12397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0464632 | Sterimol/B1: 2.36343 | Sterimol/B2: 3.32178 | Sterimol/B3: 3.97781 | |||
| Sterimol/B4: 9.0643 | Sterimol/L: 18.8962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.019 | Positive charged surface: 445.53 | Negative charged surface: 212.489 | Volume: 388 | |||
| Hydrophobic surface: 574.323 | Hydrophilic surface: 83.696 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.