 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1ccc(N(CCc2nc3c(nc(nc3NC(=O)C)NC(=O)C)nc2)C)cc1 |
| InChI: | InChI=1/C20H21N7O4/c1-11(28)22-18-16-17(25-20(26-18)23-12(2)29)21-10-14(24-16)8-9-27(3)15-6-4-13(5-7-15)19(30)31/h4-7,10H,8-9H2,1-3H3,(H,30,31)(H2,21,22,23,25,26,28,29)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.9186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.425 g/mol | logS: -4.29545 | SlogP: 0.37897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0164937 | Sterimol/B1: 2.47413 | Sterimol/B2: 2.66625 | Sterimol/B3: 3.40752 | |||
| Sterimol/B4: 9.88236 | Sterimol/L: 20.2308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.632 | Positive charged surface: 431.421 | Negative charged surface: 268.211 | Volume: 385.5 | |||
| Hydrophobic surface: 423.368 | Hydrophilic surface: 276.264 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
