(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
Formula:C22H21N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide |
| MolecularFormula | C22H21N3O4 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1N1CCOCC1)=O)=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C22H21N3O4/c23-15-17(13-16-1-6-20-21(14-16)29-12-11-28-20)22(26)24-18-2-4-19(5-3-18)25-7-9-27-10-8-25/h1-6,13-14H,7-12H2,(H,24,26) |
| InChIK | XQXANLJEARZYKY-UHFFFAOYSA-N |
| TotalMolweight | 391.426 |
| Molweight | 391.426 |
| MonoisotopicMass | 391.153207 |
| CLogP | 2.6361 |
| CLogS | -4.055 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.51 |
| Relative PSA | 0.23516 |
| PolarSurfaceArea | 83.82 |
| Druglikeness | -7.5433 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide | 2 - (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off