 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)C1C2C(=NC(=C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C |
| InChI: | InChI=1/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-9,12,14,21-23,28H,3,10-11H2,1-2H3,(H,25,27,30)/t14-,21-,22-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.482 g/mol | logS: -3.75326 | SlogP: 4.01762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.244412 | Sterimol/B1: 2.51939 | Sterimol/B2: 3.7336 | Sterimol/B3: 7.30362 | |||
| Sterimol/B4: 8.78971 | Sterimol/L: 15.9396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.144 | Positive charged surface: 428.581 | Negative charged surface: 239.563 | Volume: 387.625 | |||
| Hydrophobic surface: 508.325 | Hydrophilic surface: 159.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
