 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(N=Nc2c1cccc2)C(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H22N4O4/c1-3-11(2)15(17(24)21-10-6-9-14(21)18(25)26)22-16(23)12-7-4-5-8-13(12)19-20-22/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,25,26)/p-1/t11-,14+,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.7007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.39 g/mol | logS: -3.87594 | SlogP: 1.2967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210147 | Sterimol/B1: 2.11932 | Sterimol/B2: 2.19482 | Sterimol/B3: 6.01295 | |||
| Sterimol/B4: 8.70255 | Sterimol/L: 14.7711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.72 | Positive charged surface: 334.133 | Negative charged surface: 247.587 | Volume: 333.375 | |||
| Hydrophobic surface: 436.174 | Hydrophilic surface: 145.546 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
