 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C23H24N4O3/c1-14(2)15-7-9-17(10-8-15)25-21(28)13-27-22(29)20(26-23(27)30)11-16-12-24-19-6-4-3-5-18(16)19/h3-10,12,14,20,24H,11,13H2,1-2H3,(H,25,28)(H,26,30)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.2261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.47 g/mol | logS: -5.65455 | SlogP: 3.39287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639627 | Sterimol/B1: 3.65347 | Sterimol/B2: 3.88295 | Sterimol/B3: 4.80988 | |||
| Sterimol/B4: 6.80649 | Sterimol/L: 19.5305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.046 | Positive charged surface: 423.45 | Negative charged surface: 264.849 | Volume: 388.25 | |||
| Hydrophobic surface: 475.897 | Hydrophilic surface: 216.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.