 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCCNC(=O)C(=O)NN\C(=C\C(=O)NC(C)c1ccccc1)\C |
| InChI: | InChI=1/C16H22N4O4/c1-11(19-20-16(24)15(23)17-8-9-21)10-14(22)18-12(2)13-6-4-3-5-7-13/h3-7,10,12,19,21H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,24)/b11-10+/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.9813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.376 g/mol | logS: -2.27684 | SlogP: -0.4076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0303318 | Sterimol/B1: 2.33793 | Sterimol/B2: 4.7497 | Sterimol/B3: 4.90903 | |||
| Sterimol/B4: 6.96796 | Sterimol/L: 18.921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.899 | Positive charged surface: 401.986 | Negative charged surface: 235.914 | Volume: 317.875 | |||
| Hydrophobic surface: 422.316 | Hydrophilic surface: 215.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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 | ||||
|
