 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCC(CC2)C)C(C)C)ccc1)CC |
| InChI: | InChI=1/C22H32N2O4/c1-5-28-22(27)17-7-6-8-18(13-17)23-21(26)19(14(2)3)24-20(25)16-11-9-15(4)10-12-16/h6-8,13-16,19H,5,9-12H2,1-4H3,(H,23,26)(H,24,25)/t15-,16+,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.8218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.508 g/mol | logS: -5.56897 | SlogP: 3.7689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0608948 | Sterimol/B1: 3.61784 | Sterimol/B2: 3.74176 | Sterimol/B3: 4.90917 | |||
| Sterimol/B4: 5.85342 | Sterimol/L: 21.6277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.165 | Positive charged surface: 474.411 | Negative charged surface: 215.754 | Volume: 391.5 | |||
| Hydrophobic surface: 523.929 | Hydrophilic surface: 166.236 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.