 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC(C)(C)C)C1CCCCC1 |
| InChI: | InChI=1/C20H28N6O2/c1-20(2,3)22-17(27)13-26-24-18(23-25-26)15-11-7-8-12-16(15)21-19(28)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,28)(H,22,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.1301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.484 g/mol | logS: -5.12594 | SlogP: 3.04 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609054 | Sterimol/B1: 3.12524 | Sterimol/B2: 3.75322 | Sterimol/B3: 4.98467 | |||
| Sterimol/B4: 9.68138 | Sterimol/L: 17.4806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.081 | Positive charged surface: 469.63 | Negative charged surface: 212.452 | Volume: 375 | |||
| Hydrophobic surface: 527.832 | Hydrophilic surface: 154.249 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.