2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione
Formula:C24H26N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione |
| MolecularFormula | C24H26N3O3 |
| Smiles | O=C(CCN(C(c1c2cccc1)=O)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C24H25N3O3/c28-22(12-14-27-23(29)20-10-4-5-11-21(20)24(27)30)26-17-15-25(16-18-26)13-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/p+1 |
| InChIK | ISSHSVQEYCGFRL-UHFFFAOYSA-O |
| TotalMolweight | 404.488 |
| Molweight | 404.488 |
| MonoisotopicMass | 404.197417 |
| CLogP | 0.9462 |
| CLogS | -2.709 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 327.03 |
| Relative PSA | 0.19512 |
| PolarSurfaceArea | 62.13 |
| Druglikeness | 3.2697 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 9 |
| 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-4-ium-1-yl]propyl]isoindole-1,3-dione | 2 - 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione
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