 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(C)C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C24H28N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h5-6,9-15,18-19H,3-4,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.4858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.49 g/mol | logS: -6.41339 | SlogP: 3.5571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653928 | Sterimol/B1: 2.59662 | Sterimol/B2: 3.83824 | Sterimol/B3: 5.47726 | |||
| Sterimol/B4: 9.72197 | Sterimol/L: 17.7158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.281 | Positive charged surface: 445.683 | Negative charged surface: 265.599 | Volume: 401.375 | |||
| Hydrophobic surface: 559.647 | Hydrophilic surface: 151.634 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
