2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
Formula:C28H27N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C28H27N3O3 |
| Smiles | O=C(CCN(C(c1c2c3cccc2ccc1)=O)C3=O)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C28H27N3O3/c32-25(30-19-17-29(18-20-30)15-6-9-21-7-2-1-3-8-21)14-16-31-27(33)23-12-4-10-22-11-5-13-24(26(22)23)28(31)34/h1-13H,14-20H2 |
| InChIK | JJBGBDXTXPCKJE-UHFFFAOYSA-N |
| TotalMolweight | 453.54 |
| Molweight | 453.54 |
| MonoisotopicMass | 453.205242 |
| CLogP | 4.2503 |
| CLogS | -4.315 |
| H Acceptors | 6 |
| TotalSurfaceArea | 347.59 |
| Relative PSA | 0.14319 |
| PolarSurfaceArea | 60.93 |
| Druglikeness | 8.2083 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 10 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione | 2 - 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
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