Common name
3,3-dimethylbutanamide
IUPAC name
3,3-dimethylbutanamide
SMILES
C(C)(C)(C)CC(=O)N
Common name
3,3-dimethylbutanamide
IUPAC name
3,3-dimethylbutanamide
SMILES
C(C)(C)(C)CC(=O)N
INCHI
InChI=1S/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)
FORMULA
C6H13NO
Common name
3,3-dimethylbutanamide
IUPAC name
3,3-dimethylbutanamide
Molecular weight
115.174
clogP
0.366
clogS
-1.029
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00923 | Atazanavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiretroviral agents for the treatment of HIV-1 infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cej_ligand_2_52.mol2 | 2cej | 1 | -6.53 | C(C(C)(C)C)C(=O)N | 8 |
| 2cen_ligand_2_60.mol2 | 2cen | 1 | -6.52 | C(C(C)(C)C)C(=O)N | 8 |
| 2cem_ligand_2_60.mol2 | 2cem | 1 | -6.51 | NC(=O)CC(C)(C)C | 8 |
| 2wkz_ligand_2_76.mol2 | 2wkz | 1 | -6.50 | NC(=O)CC(C)(C)C | 8 |
| 2uy0_ligand_2_45.mol2 | 2uy0 | 1 | -6.49 | NC(=O)CC(C)(C)C | 8 |
| 2wl0_ligand_2_76.mol2 | 2wl0 | 1 | -6.47 | C(C(=O)N)C(C)(C)C | 8 |
| 1jld_ligand_3_624.mol2 | 1jld | 1 | -6.46 | [C@@H](C(=O)N)(C)C(C)(C)C | 9 |
| 2uxz_ligand_2_75.mol2 | 2uxz | 1 | -6.46 | C(C)(C)(C)CC(=O)N | 8 |
| 2xye_ligand_2_110.mol2 | 2xye | 1 | -6.44 | NC(=O)CC(C)(C)C | 8 |
600 ,
61
