 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)Nc1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C22H27N3O4/c1-4-15(2)20(25-22(28)29-14-17-8-6-5-7-9-17)21(27)24-19-12-10-18(11-13-19)23-16(3)26/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=89.3344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -5.05968 | SlogP: 4.191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506379 | Sterimol/B1: 2.02142 | Sterimol/B2: 2.57244 | Sterimol/B3: 5.42437 | |||
| Sterimol/B4: 9.92952 | Sterimol/L: 20.311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.745 | Positive charged surface: 447.543 | Negative charged surface: 276.201 | Volume: 389.125 | |||
| Hydrophobic surface: 555.386 | Hydrophilic surface: 168.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.