 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(Cc1ccccc1C(=O)N(C(C)(C)C)CCO)CCc1ccc(cc1C(=O)NC(C)(C)C)C( C)(C)C |
| InChI: | InChI=1/C32H48N2O4/c1-30(2,3)24-16-14-22(27(21-24)28(37)33-31(4,5)6)15-17-25(36)20-23-12-10-11-13-26(23)29(38)34(18-19-35)32(7,8)9/h10-14,16,21,25,35-36H,15,17-20H2,1-9H3,(H,33,37)/t25-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=198.611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.746 g/mol | logS: -7.21508 | SlogP: 5.28154 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720706 | Sterimol/B1: 3.38554 | Sterimol/B2: 4.85519 | Sterimol/B3: 5.26856 | |||
| Sterimol/B4: 8.92866 | Sterimol/L: 19.0959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.867 | Positive charged surface: 564.854 | Negative charged surface: 246.013 | Volume: 553.25 | |||
| Hydrophobic surface: 609.633 | Hydrophilic surface: 201.234 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.