 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)NCC |
| InChI: | InChI=1/C20H25N7O/c1-4-21-20(28)27-18(26-19-24-13(2)11-14(3)25-19)22-10-9-15-12-23-17-8-6-5-7-16(15)17/h5-8,11-12,23H,4,9-10H2,1-3H3,(H3,21,22,24,25,26,27,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.457037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.468 g/mol | logS: -4.32935 | SlogP: 2.90441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655548 | Sterimol/B1: 2.55806 | Sterimol/B2: 4.24313 | Sterimol/B3: 4.73445 | |||
| Sterimol/B4: 11.9458 | Sterimol/L: 16.9579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.269 | Positive charged surface: 480.06 | Negative charged surface: 216.31 | Volume: 373.25 | |||
| Hydrophobic surface: 538.826 | Hydrophilic surface: 162.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.