3-naphthalen-2-yl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C26H17N3O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-naphthalen-2-yl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-naphthalen-2-yl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C26H17N3O3 |
| Smiles | [O-][N+](c1cc(/C=C/C(N2c3cc4ccccc4cc3)=Nc(cccc3)c3C2=O)ccc1)=O |
| InChI | InChI=1S/C26H17N3O3/c30-26-23-10-3-4-11-24(23)27-25(15-12-18-6-5-9-22(16-18)29(31)32)28(26)21-14-13-19-7-1-2-8-20(19)17-21/h1-17H |
| InChIK | IPZZWXSMTVQMKM-UHFFFAOYSA-N |
| TotalMolweight | 419.439 |
| Molweight | 419.439 |
| MonoisotopicMass | 419.126992 |
| CLogP | 4.5829 |
| CLogS | -7.124 |
| H Acceptors | 6 |
| TotalSurfaceArea | 315.07 |
| Relative PSA | 0.18574 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -3.3695 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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