 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C23H26N4O3/c1-14(2)24-23(30)26-19(12-15-6-4-3-5-7-15)21-25-18-13-16(22(28)29)8-11-20(18)27(21)17-9-10-17/h3-8,11,13-14,17,19H,9-10,12H2,1-2H3,(H,28,29)(H2,24,26,30)/p-1/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=33.1662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.478 g/mol | logS: -4.78378 | SlogP: 2.91707 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.187605 | Sterimol/B1: 2.5902 | Sterimol/B2: 2.66521 | Sterimol/B3: 6.40858 | |||
| Sterimol/B4: 9.25536 | Sterimol/L: 16.9356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.048 | Positive charged surface: 409.545 | Negative charged surface: 282.503 | Volume: 400 | |||
| Hydrophobic surface: 483.027 | Hydrophilic surface: 209.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
