 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C19H23N3O6/c1-3-11(2)16(17(25)21-14(19(27)28)8-9-15(23)24)22-10-20-13-7-5-4-6-12(13)18(22)26/h4-7,10-11,14,16H,3,8-9H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/p-2/t11-,14-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.6011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.392 g/mol | logS: -3.99655 | SlogP: -1.0183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138122 | Sterimol/B1: 2.20867 | Sterimol/B2: 3.30291 | Sterimol/B3: 4.69117 | |||
| Sterimol/B4: 10.645 | Sterimol/L: 13.617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.904 | Positive charged surface: 329.068 | Negative charged surface: 299.835 | Volume: 353.875 | |||
| Hydrophobic surface: 352.253 | Hydrophilic surface: 276.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
