 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(ccc1)/C(=N/C)/NC)Nc1ccc(NC(=O)Nc2cc(ccc2)/C(=N\C)/ NC)cc1 |
| InChI: | InChI=1/C26H30N8O2/c1-27-23(28-2)17-7-5-9-21(15-17)33-25(35)31-19-11-13-20(14-12-19)32-26(36)34-22-10-6-8-18(16-22)24(29-3)30-4/h5-16H,1-4H3,(H,27,28)(H,29,30)(H2,31,33,35)(H2,32,34,36) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=178.26 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.58 g/mol | logS: -5.60102 | SlogP: 4.1662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0999626 | Sterimol/B1: 2.0291 | Sterimol/B2: 4.3276 | Sterimol/B3: 6.57503 | |||
| Sterimol/B4: 8.61802 | Sterimol/L: 21.9896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 842.375 | Positive charged surface: 629.336 | Negative charged surface: 213.039 | Volume: 468.625 | |||
| Hydrophobic surface: 667.032 | Hydrophilic surface: 175.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.