Common name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
SMILES
COCC[N]1(CCOCC1)C
Common name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
SMILES
COCC[N]1(CCOCC1)C
INCHI
InChI=1S/C8H18NO2/c1-9(3-6-10-2)4-7-11-8-5-9/h3-8H2,1-2H3
FORMULA
C8H18NO2
Common name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane
Molecular weight
160.234
clogP
-1.482
clogS
-2.098
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01672 | Pinaverium |
|
Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hv6_ligand_3_0.mol2 | 3hv6 | 1 | -5.68 | C([NH+]1CCOCC1)CO | 9 |
| 1kv2_ligand_3_34.mol2 | 1kv2 | 1 | -5.66 | OCC[NH+]1CCOCC1 | 9 |
| 3fzs_ligand_3_34.mol2 | 3fzs | 1 | -5.41 | C([NH+]1CCOCC1)CO | 9 |
| 2xhr_ligand_3_9.mol2 | 2xhr | 1 | -5.11 | C([NH+]1CCOCC1)CO | 9 |
| 4l8m_ligand_3_0.mol2 | 4l8m | 1 | -5.06 | C(C[NH+]1CCOCC1)O | 9 |
| 5dit_ligand_3_363.mol2 | 5dit | 1 | -5.02 | [NH+]1(CCOCC1)CCO | 9 |
| 1nl6_ligand_3_0.mol2 | 1nl6 | 1 | -4.97 | OCC[NH+]1CCOCC1 | 9 |
| 4tw7_ligand_3_0.mol2 | 4tw7 | 1 | -4.94 | C(O)C[NH+]1CCOCC1 | 9 |
115 ,
12
