 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NN |
| InChI: | InChI=1/C21H34N4O5/c1-14(2)11-16(19(27)25-22)23-18(26)17(24-20(28)30-21(3,4)5)13-29-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13,22H2,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t16-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.526 g/mol | logS: -4.72258 | SlogP: 1.8837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.086183 | Sterimol/B1: 4.13569 | Sterimol/B2: 4.3252 | Sterimol/B3: 6.47509 | |||
| Sterimol/B4: 7.38573 | Sterimol/L: 18.4735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.505 | Positive charged surface: 517.272 | Negative charged surface: 248.233 | Volume: 419.75 | |||
| Hydrophobic surface: 499.529 | Hydrophilic surface: 265.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.