 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc(cc1)C=1NCCN=1)c1cc2c(cc(cc2)C(=O)Nc2ccc(cc2)C=2NC CN=2)cc1 |
| InChI: | InChI=1/C30H26N6O2/c37-29(35-25-9-5-19(6-10-25)27-31-13-14-32-27)23-3-1-21-17-24(4-2-22(21)18-23)30(38)36-26-11-7-20(8-12-26)28-33-15-16-34-28/h1-12,17-18H,13-16H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=162.546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.578 g/mol | logS: -7.98222 | SlogP: 4.044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00491091 | Sterimol/B1: 2.64715 | Sterimol/B2: 3.2541 | Sterimol/B3: 3.3574 | |||
| Sterimol/B4: 5.02076 | Sterimol/L: 29.4027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.328 | Positive charged surface: 550.9 | Negative charged surface: 281.479 | Volume: 479.625 | |||
| Hydrophobic surface: 655.423 | Hydrophilic surface: 185.905 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.