 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(=O)N1C(CCCC1C)C)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C26H32N2O3/c1-18-7-5-8-19(2)28(18)25(29)17-31-22-15-13-21(14-16-22)26(30)27-24-12-6-10-20-9-3-4-11-23(20)24/h3-4,9,11,13-16,18-19,24H,5-8,10,12,17H2,1-2H3,(H,27,30)/t18-,19-,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=125.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -5.7253 | SlogP: 4.75777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592037 | Sterimol/B1: 3.43855 | Sterimol/B2: 3.77293 | Sterimol/B3: 5.53721 | |||
| Sterimol/B4: 6.60271 | Sterimol/L: 20.1484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.72 | Positive charged surface: 481.531 | Negative charged surface: 246.19 | Volume: 424.125 | |||
| Hydrophobic surface: 638.655 | Hydrophilic surface: 89.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.