(4E)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-5-methylidene-2-phenylpyrazolidin-3-one
Formula:C21H20N4O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-5-methylidene-2-phenylpyrazolidin-3-one is a drug-like molecule.
| MolName | (4E)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-5-methylidene-2-phenylpyrazolidin-3-one |
| MolecularFormula | C21H20N4O3 |
| Smiles | C=C(/C(/C1=O)=N\OCC(N(CCC2)c3c2cccc3)=O)NN1c1ccccc1 |
| InChI | InChI=1S/C21H20N4O3/c1-15-20(21(27)25(22-15)17-10-3-2-4-11-17)23-28-14-19(26)24-13-7-9-16-8-5-6-12-18(16)24/h2-6,8,10-12,22H,1,7,9,13-14H2 |
| InChIK | UGCDSIHMPHRGFE-UHFFFAOYSA-N |
| TotalMolweight | 376.415 |
| Molweight | 376.415 |
| MonoisotopicMass | 376.153541 |
| CLogP | 2.28 |
| CLogS | -4.061 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 284.34 |
| Relative PSA | 0.23264 |
| PolarSurfaceArea | 74.24 |
| Druglikeness | 3.1072 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4E)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-5-methylidene-2-phenylpyrazolidin-3-one | 2 - (4E)-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-5-methylidene-2-phenylpyrazolidin-3-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off