 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC(C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/p-1/t12-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.3868 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.38 g/mol | logS: -4.41735 | SlogP: 0.54017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166914 | Sterimol/B1: 2.66482 | Sterimol/B2: 3.80167 | Sterimol/B3: 4.66168 | |||
| Sterimol/B4: 8.90866 | Sterimol/L: 15.9707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.286 | Positive charged surface: 325.14 | Negative charged surface: 288.146 | Volume: 349 | |||
| Hydrophobic surface: 419.291 | Hydrophilic surface: 193.995 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
