 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N=C(Nc2c1cc(cc2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/p-2/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.5904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.422 g/mol | logS: -4.64134 | SlogP: -1.6252 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532973 | Sterimol/B1: 2.52446 | Sterimol/B2: 5.24927 | Sterimol/B3: 5.44756 | |||
| Sterimol/B4: 6.54874 | Sterimol/L: 19.7625 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.385 | Positive charged surface: 376.264 | Negative charged surface: 335.121 | Volume: 404.375 | |||
| Hydrophobic surface: 281.855 | Hydrophilic surface: 429.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
