 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(N(C1)C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C20H26N4O6/c21-17(26)10-22-18(27)16-9-14(25)11-24(16)19(28)15-7-4-8-23(15)20(29)30-12-13-5-2-1-3-6-13/h1-3,5-6,14-16,25H,4,7-12H2,(H2,21,26)(H,22,27)/t14-,15-,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.8229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.45 g/mol | logS: -2.72 | SlogP: -0.3827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674923 | Sterimol/B1: 3.49848 | Sterimol/B2: 3.75328 | Sterimol/B3: 5.52826 | |||
| Sterimol/B4: 7.90607 | Sterimol/L: 17.5892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.677 | Positive charged surface: 495.892 | Negative charged surface: 218.784 | Volume: 384.625 | |||
| Hydrophobic surface: 479.638 | Hydrophilic surface: 235.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.