Common name
4-[2-(methylamino)ethyl]indolin-2-one
IUPAC name
4-[2-(methylamino)ethyl]indolin-2-one
SMILES
CNCCc1c2c(ccc1)NC(=O)C2
Common name
4-[2-(methylamino)ethyl]indolin-2-one
IUPAC name
4-[2-(methylamino)ethyl]indolin-2-one
SMILES
CNCCc1c2c(ccc1)NC(=O)C2
INCHI
InChI=1S/C11H14N2O/c1-12-6-5-8-3-2-4-10-9(8)7-11(14)13-10/h2-4,12H,5-7H2,1H3,(H,13,14)
FORMULA
C11H14N2O
Common name
4-[2-(methylamino)ethyl]indolin-2-one
IUPAC name
4-[2-(methylamino)ethyl]indolin-2-one
Molecular weight
190.242
clogP
2.173
clogS
-3.685
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00156 | Ropinirole |
|
Antiparkinson Agents; Dopamine Agonists; Antidyskinetics; Nervous System; Anti-Parkinson Drugs; Dopaminergic Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Alpha2 Agonists; | For the treatment of the signs and symptoms of idiopathic Parkinson's disease. Also used for the treatment of restless legs syndrome. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bz3_ligand_1_6.mol2 | 3bz3 | 0.823529 | -6.75 | Nc1cc2c(cc1)NC(=O)C2 | 11 |
| 3et7_ligand_1_6.mol2 | 3et7 | 0.823529 | -6.27 | c1(ccc2NC(=O)Cc2c1)N | 11 |
| 3fzr_ligand_1_6.mol2 | 3fzr | 0.823529 | -6.25 | c12c(cc(cc1)N)CC(=O)N2 | 11 |
| 5ccl_ligand_frag_2.mol2 | 5ccl | 0.817073 | -7.24 | c1cc2c(NC(=O)C2)cc1 | 10 |
| 4ckr_ligand_frag_8.mol2 | 4ckr | 0.817073 | -7.10 | c1ccc2c(CC(=O)N2)c1 | 10 |
| 2pe1_ligand_frag_2.mol2 | 2pe1 | 0.817073 | -7.06 | C1c2ccccc2NC1=O | 10 |
| 5ald_ligand_frag_0.mol2 | 5ald | 0.817073 | -7.03 | c1cc2c(cc1)CC(=O)N2 | 10 |
| 2ghg_ligand_frag_2.mol2 | 2ghg | 0.817073 | -6.98 | C1C(=O)Nc2c1cccc2 | 10 |
| 5alw_ligand_frag_4.mol2 | 5alw | 0.817073 | -6.97 | c1ccc2c(c1)CC(=O)N2 | 10 |
100 ,
11
