 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1[nH+]c[nH]c1)c1ccc(cc1)C |
| InChI: | InChI=1/C20H23N7O/c1-13-4-6-16(7-5-13)18(28)26-19(22-9-8-17-11-21-12-23-17)27-20-24-14(2)10-15(3)25-20/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H2,22,24,25,26,27,28)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=8.52125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.46 g/mol | logS: -4.84559 | SlogP: 1.98463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257262 | Sterimol/B1: 3.2649 | Sterimol/B2: 3.31844 | Sterimol/B3: 3.68529 | |||
| Sterimol/B4: 10.9186 | Sterimol/L: 18.3411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.376 | Positive charged surface: 512.348 | Negative charged surface: 192.028 | Volume: 374.25 | |||
| Hydrophobic surface: 508.446 | Hydrophilic surface: 195.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
