 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2CCC1C(C(=O)[O-])C2C(=O)Nc1cn(nc1)Cc1ccccc1 |
| InChI: | InChI=1/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)/p-1/t13-,14+,15-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.3587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.359 g/mol | logS: -2.29803 | SlogP: 0.6798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635138 | Sterimol/B1: 2.29829 | Sterimol/B2: 4.03777 | Sterimol/B3: 4.74349 | |||
| Sterimol/B4: 5.61548 | Sterimol/L: 17.4516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.002 | Positive charged surface: 361.51 | Negative charged surface: 218.492 | Volume: 310 | |||
| Hydrophobic surface: 424.261 | Hydrophilic surface: 155.741 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
