(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
Formula:C21H21NO4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H21NO4 |
| Smiles | O=C(/C=C/c(cc1)ccc1N1CCOCC1)c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C21H21NO4/c23-19(17-4-8-20-21(15-17)26-14-13-25-20)7-3-16-1-5-18(6-2-16)22-9-11-24-12-10-22/h1-8,15H,9-14H2 |
| InChIK | SOLWLSWYQQZTSC-UHFFFAOYSA-N |
| TotalMolweight | 351.401 |
| Molweight | 351.401 |
| MonoisotopicMass | 351.147059 |
| CLogP | 2.9516 |
| CLogS | -4.125 |
| H Acceptors | 5 |
| TotalSurfaceArea | 273.13 |
| Relative PSA | 0.17058 |
| PolarSurfaceArea | 48 |
| Druglikeness | -4.7041 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one | 2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off