(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C20H17N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H17N5O4 |
| Smiles | N#C/C(/C(NCCCn1cncc1)=O)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H17N5O4/c21-13-15(20(26)23-8-3-10-24-11-9-22-14-24)12-16-6-7-19(29-16)17-4-1-2-5-18(17)25(27)28/h1-2,4-7,9,11-12,14H,3,8,10H2,(H,23,26) |
| InChIK | BDUFDBHCPSFCJO-UHFFFAOYSA-N |
| TotalMolweight | 391.386 |
| Molweight | 391.386 |
| MonoisotopicMass | 391.128055 |
| CLogP | 1.2186 |
| CLogS | -3.868 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 311.01 |
| Relative PSA | 0.32292 |
| PolarSurfaceArea | 129.67 |
| Druglikeness | -2.7036 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off