 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCCNC(=O)C(NC(=O)c1ccc(NC(=O)C)cc1)c1ccccc1)CC |
| InChI: | InChI=1/C22H27N3O4/c1-3-29-15-7-14-23-22(28)20(17-8-5-4-6-9-17)25-21(27)18-10-12-19(13-11-18)24-16(2)26/h4-6,8-13,20H,3,7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.6456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -4.35255 | SlogP: 2.7544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357404 | Sterimol/B1: 3.05695 | Sterimol/B2: 3.4465 | Sterimol/B3: 4.43703 | |||
| Sterimol/B4: 8.35355 | Sterimol/L: 23.7621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.503 | Positive charged surface: 489.96 | Negative charged surface: 258.543 | Volume: 391.625 | |||
| Hydrophobic surface: 602.685 | Hydrophilic surface: 145.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.