Common name
2,2,4-trimethyl-1H-quinoline
IUPAC name
2,2,4-trimethyl-1H-quinoline
SMILES
c1cc2c(cc1)NC(C=C2C)(C)C
Common name
2,2,4-trimethyl-1H-quinoline
IUPAC name
2,2,4-trimethyl-1H-quinoline
SMILES
c1cc2c(cc1)NC(C=C2C)(C)C
INCHI
InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
FORMULA
C12H15N
Common name
2,2,4-trimethyl-1H-quinoline
IUPAC name
2,2,4-trimethyl-1H-quinoline
Molecular weight
173.254
clogP
2.966
clogS
-3.570
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03210 | ethoxyquin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_1_1.mol2 | 3bt9 | 0.839286 | -7.59 | CN1c2c(C(=C[C@H]1C)N)cccc2 | 13 |
| 3btj_ligand_1_1.mol2 | 3btj | 0.839286 | -7.53 | c12c(N([C@H](C=C1N)C)C)cccc2 | 13 |
| 3art_ligand_1_1.mol2 | 3art | 0.839286 | -5.91 | CN1c2c(C(=C[C@@H]1C)N)cccc2 | 13 |
| 3bt9_ligand_2_10.mol2 | 3bt9 | 0.817391 | -7.84 | C(C)N1c2c(C(=C[C@H]1C)N)cccc2 | 14 |
| 3btj_ligand_2_10.mol2 | 3btj | 0.817391 | -7.78 | c12c(N([C@H](C=C1N)C)CC)cccc2 | 14 |
| 3art_ligand_2_10.mol2 | 3art | 0.817391 | -6.02 | C(C)N1c2c(C(=C[C@@H]1C)N)cccc2 | 14 |
109 ,
11
