Common name
N,N,3-trimethylbenzamide
IUPAC name
N,N,3-trimethylbenzamide
SMILES
C(=O)(N(C)C)c1cc(C)ccc1
Common name
N,N,3-trimethylbenzamide
IUPAC name
N,N,3-trimethylbenzamide
SMILES
C(=O)(N(C)C)c1cc(C)ccc1
INCHI
InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3
FORMULA
C10H13NO
Common name
N,N,3-trimethylbenzamide
IUPAC name
N,N,3-trimethylbenzamide
Molecular weight
163.216
clogP
1.746
clogS
-2.229
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
20.31
Number of Rings
1
Rotatable Bond
2
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zip_ligand_2_88.mol2 | 4zip | 1 | -6.98 | c1cc(cc(c1)C(=O)N(C)C)C | 12 |
| 4zip_ligand_2_71.mol2 | 4zip | 1 | -6.91 | N(C(=O)c1cc(ccc1)C)C | 11 |
| 4zip_ligand_1_11.mol2 | 4zip | 1 | -6.90 | c1cc(cc(c1)C(=O)NC)C | 11 |
| 1g2k_ligand_2_54.mol2 | 1g2k | 1 | -6.81 | Cc1cccc(c1)C(=O)NC | 11 |
| 2qmg_ligand_2_3.mol2 | 2qmg | 1 | -6.48 | C(=O)(NC)c1cc(ccc1)C | 11 |
| 2qmd_ligand_2_6.mol2 | 2qmd | 1 | -6.46 | c1cc(cc(c1)C(=O)NC)C | 11 |
| 3cid_ligand_2_5.mol2 | 3cid | 1 | -6.45 | N(C(=O)c1cccc(c1)C)C | 11 |
| 3cib_ligand_2_16.mol2 | 3cib | 1 | -6.44 | c1ccc(cc1C)C(=O)NC | 11 |
114 ,
12
