 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1ccc(N(C(=O)CCC(=O)Nc2ncccc2)CC(=O)NC(C)(C)C)cc1 |
| InChI: | InChI=1/C23H30N4O4/c1-5-31-18-11-9-17(10-12-18)27(16-21(29)26-23(2,3)4)22(30)14-13-20(28)25-19-8-6-7-15-24-19/h6-12,15H,5,13-14,16H2,1-4H3,(H,26,29)(H,24,25,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=107.69 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.517 g/mol | logS: -3.82616 | SlogP: 3.1469 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627275 | Sterimol/B1: 2.66472 | Sterimol/B2: 2.81288 | Sterimol/B3: 5.31892 | |||
| Sterimol/B4: 10.2569 | Sterimol/L: 21.4095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.994 | Positive charged surface: 533.231 | Negative charged surface: 231.763 | Volume: 420.375 | |||
| Hydrophobic surface: 580.38 | Hydrophilic surface: 184.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.