Common name
N,2-dimethylpropanamide
IUPAC name
N,2-dimethylpropanamide
SMILES
CC(C)C(=O)NC
Common name
N,2-dimethylpropanamide
IUPAC name
N,2-dimethylpropanamide
SMILES
CC(C)C(=O)NC
INCHI
InChI=1S/C5H11NO/c1-4(2)5(7)6-3/h4H,1-3H3,(H,6,7)
FORMULA
C5H11NO
Common name
N,2-dimethylpropanamide
IUPAC name
N,2-dimethylpropanamide
Molecular weight
101.147
clogP
0.181
clogS
-1.013
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00100 | Remikiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; | For the treatment of hypertension and heart failure. |
| FDBD01645 | Netupitant |
|
Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Netupitant is an antiemitic drug approved by the FDA in October 2014 for use in combination with palonosetron for the prevention of acute and delayed vomiting and nausea associated with cancer chemotherapy including highly emetogenic chemotherapy. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jt8_ligand_2_0.mol2 | 4jt8 | 1 | -6.38 | CNC(=O)C(C)(C)C | 8 |
| 4r5v_ligand_2_0.mol2 | 4r5v | 1 | -6.31 | CNC(=O)C(C)(C)C | 8 |
| 3m6p_ligand_4_123.mol2 | 3m6p | 1 | -6.28 | CNC(=O)C(C)C | 7 |
| 3dv1_ligand_3_25.mol2 | 3dv1 | 1 | -6.26 | C(=O)(NC)C(C)C | 7 |
| 3m6r_ligand_4_123.mol2 | 3m6r | 1 | -6.25 | CC(C)C(=O)NC | 7 |
| 3m6q_ligand_4_123.mol2 | 3m6q | 1 | -6.24 | CNC(=O)C(C)C | 7 |
| 2f3e_ligand_3_164.mol2 | 2f3e | 1 | -6.23 | CC(C)C(=O)NC | 7 |
941 ,
95
