 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC(=O)NC(Cc1ccccc1)C(=O)N)C(NC(=O)C[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C22H27N5O4/c23-13-19(28)27-18(12-16-9-5-2-6-10-16)22(31)25-14-20(29)26-17(21(24)30)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14,23H2,(H2,24,30)(H,25,31)(H,26,29)(H,27,28)/p+1/t17-,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=89.8222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.497 g/mol | logS: -3.71252 | SlogP: -1.71526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121996 | Sterimol/B1: 2.77817 | Sterimol/B2: 4.09722 | Sterimol/B3: 7.45675 | |||
| Sterimol/B4: 7.84726 | Sterimol/L: 17.1243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.528 | Positive charged surface: 496.99 | Negative charged surface: 266.538 | Volume: 417 | |||
| Hydrophobic surface: 487.077 | Hydrophilic surface: 276.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
