Common name
N-methoxy-1-phenyl-propan-1-imine
IUPAC name
N-methoxy-1-phenyl-propan-1-imine
SMILES
CON=C(CC)c1ccccc1
Common name
N-methoxy-1-phenyl-propan-1-imine
IUPAC name
N-methoxy-1-phenyl-propan-1-imine
SMILES
CON=C(CC)c1ccccc1
INCHI
InChI=1S/C10H13NO/c1-3-10(11-12-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
FORMULA
C10H13NO
Common name
N-methoxy-1-phenyl-propan-1-imine
IUPAC name
N-methoxy-1-phenyl-propan-1-imine
Molecular weight
163.216
clogP
2.687
clogS
-2.643
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
21.59
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00065 | Fluvoxamine |
|
Antidepressive Agents, Second-Generation; Anti-Anxiety Agents; Serotonin Uptake Inhibitors; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For management of depression and for Obsessive Compulsive Disorder (OCD). Has also been used in the management of bulimia nervosa. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gs7_ligand_3_6.mol2 | 3gs7 | 0.714286 | -6.67 | CO/N=C\c1ccccc1 | 10 |
| 3gs7_ligand_2_4.mol2 | 3gs7 | 0.571429 | -6.66 | c1ccccc1/C=N\O | 9 |
| 1yt9_ligand_1_13.mol2 | 1yt9 | 0.571429 | -6.56 | N(=C\c1ccccc1)/O | 9 |
| 4ohk_ligand_2_7.mol2 | 4ohk | 0.555556 | -6.96 | CC[C@@H](O)c1ccccc1 | 10 |
| 2ycr_ligand_frag_4.mol2 | 2ycr | 0.547619 | -6.94 | c1ccc(cc1)C(=N)C | 9 |
| 2w7x_ligand_frag_1.mol2 | 2w7x | 0.547619 | -6.91 | c1ccc(cc1)C(=N)C | 9 |
| 2xk9_ligand_frag_1.mol2 | 2xk9 | 0.547619 | -6.88 | c1ccc(cc1)C(=N)C | 9 |
| 4bdb_ligand.mol2 | 4bdb | 0.535714 | -7.10 | O/N=C(\C)/c1c(O)cc(O)cc1 | 13 |
| 5ea5_ligand_3_219.mol2 | 5ea5 | 0.521739 | -5.89 | C(O)CCc1ccc(cc1)C | 11 |
| 2viz_ligand_3_202.mol2 | 2viz | 0.511111 | -7.18 | C(CCO)c1ccccc1 | 10 |
306 ,
31
