 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N2C(=Nc3c1cc(NC(=O)\C=C(\O)/N(Cc1ccccc1)C)cc3)CCCCC2 |
| InChI: | InChI=1/C24H26N4O3/c1-27(16-17-8-4-2-5-9-17)23(30)15-22(29)25-18-11-12-20-19(14-18)24(31)28-13-7-3-6-10-21(28)26-20/h2,4-5,8-9,11-12,14-15,30H,3,6-7,10,13,16H2,1H3,(H,25,29)/b23-15+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.8196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.497 g/mol | logS: -4.82527 | SlogP: 4.4827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603205 | Sterimol/B1: 2.41723 | Sterimol/B2: 4.26601 | Sterimol/B3: 5.81642 | |||
| Sterimol/B4: 6.63068 | Sterimol/L: 19.8502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.583 | Positive charged surface: 476.831 | Negative charged surface: 221.752 | Volume: 403.875 | |||
| Hydrophobic surface: 578.02 | Hydrophilic surface: 120.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
