3-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one
Formula:C25H23N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one |
| MolecularFormula | C25H23N3O |
| Smiles | CN(C)c1ccc(/C=C/C(N2Cc3ccccc3)=Nc(cccc3)c3C2=O)cc1 |
| InChI | InChI=1S/C25H23N3O/c1-27(2)21-15-12-19(13-16-21)14-17-24-26-23-11-7-6-10-22(23)25(29)28(24)18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3 |
| InChIK | BDHSTNWDSOIJGT-UHFFFAOYSA-N |
| TotalMolweight | 381.478 |
| Molweight | 381.478 |
| MonoisotopicMass | 381.184112 |
| CLogP | 4.1294 |
| CLogS | -4.572 |
| H Acceptors | 4 |
| TotalSurfaceArea | 305.38 |
| Relative PSA | 0.10364 |
| PolarSurfaceArea | 35.91 |
| Druglikeness | 3.8952 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one | 2 - 3-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off