2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-(2-phenylethyl)quinazolin-4-one
Formula:C22H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-(2-phenylethyl)quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-(2-phenylethyl)quinazolin-4-one |
| MolecularFormula | C22H17N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2CCc3ccccc3)=Nc(cccc3)c3C2=O)o1)=O |
| InChI | InChI=1S/C22H17N3O4/c26-22-18-8-4-5-9-19(18)23-20(12-10-17-11-13-21(29-17)25(27)28)24(22)15-14-16-6-2-1-3-7-16/h1-13H,14-15H2 |
| InChIK | IVNUVGKZCQOXOL-UHFFFAOYSA-N |
| TotalMolweight | 387.394 |
| Molweight | 387.394 |
| MonoisotopicMass | 387.121907 |
| CLogP | 3.2816 |
| CLogS | -5.315 |
| H Acceptors | 7 |
| TotalSurfaceArea | 297.68 |
| Relative PSA | 0.24399 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | 0.21593 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-(2-phenylethyl)quinazolin-4-one | 2 - 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-(2-phenylethyl)quinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off