 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1[nH+]c[nH]c1)C(OC)=O |
| InChI: | InChI=1/C21H28N4O5/c1-14(2)9-17(25-21(28)30-12-15-7-5-4-6-8-15)19(26)24-18(20(27)29-3)10-16-11-22-13-23-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,22,23)(H,24,26)(H,25,28)/p+1/t17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.608 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.486 g/mol | logS: -4.31011 | SlogP: 1.63657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0749274 | Sterimol/B1: 2.29183 | Sterimol/B2: 2.53055 | Sterimol/B3: 5.1197 | |||
| Sterimol/B4: 10.649 | Sterimol/L: 19.2216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.058 | Positive charged surface: 554.225 | Negative charged surface: 192.833 | Volume: 408.25 | |||
| Hydrophobic surface: 523.835 | Hydrophilic surface: 223.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 1 | ||||
|
