2-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
Formula:C27H25N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C27H25N3O3 |
| Smiles | O=C(/C=C/c1ccccc1)N1CCN(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)CC1 |
| InChI | InChI=1S/C27H25N3O3/c31-24(13-12-20-6-2-1-3-7-20)29-17-14-28(15-18-29)16-19-30-26(32)22-10-4-8-21-9-5-11-23(25(21)22)27(30)33/h1-13H,14-19H2 |
| InChIK | WMHAMCWAJVZTOW-UHFFFAOYSA-N |
| TotalMolweight | 439.514 |
| Molweight | 439.514 |
| MonoisotopicMass | 439.189592 |
| CLogP | 3.7959 |
| CLogS | -4.045 |
| H Acceptors | 6 |
| TotalSurfaceArea | 333.83 |
| Relative PSA | 0.14909 |
| PolarSurfaceArea | 60.93 |
| Druglikeness | 6.3624 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 10 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione | 2 - 2-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
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