(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
Formula:C20H20N3O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide |
| MolecularFormula | C20H20N3O3Br |
| Smiles | N#C/C(/C(NCCN1CCOCC1)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H20BrN3O3/c21-17-3-1-15(2-4-17)19-6-5-18(27-19)13-16(14-22)20(25)23-7-8-24-9-11-26-12-10-24/h1-6,13H,7-12H2,(H,23,25) |
| InChIK | ZUODNZHMHYWLSA-UHFFFAOYSA-N |
| TotalMolweight | 430.301 |
| Molweight | 430.301 |
| MonoisotopicMass | 429.068803 |
| CLogP | 2.6125 |
| CLogS | -4.047 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 306.33 |
| Relative PSA | 0.21454 |
| PolarSurfaceArea | 78.5 |
| Druglikeness | -0.36637 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
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