2-[(Z)-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]hydrazinylidene]methyl]benzoate
Formula:C21H25N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C21H25N4O3 |
| Smiles | [O-]C(c1c(/C=N\NC(C[NH+]2CC[NH+](Cc3ccccc3)CC2)=O)cccc1)=O |
| InChI | InChI=1S/C21H24N4O3/c26-20(23-22-14-18-8-4-5-9-19(18)21(27)28)16-25-12-10-24(11-13-25)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,23,26)(H,27,28)/p+1 |
| InChIK | KMJKKBIXHYNHJX-UHFFFAOYSA-O |
| TotalMolweight | 381.455 |
| Molweight | 381.455 |
| MonoisotopicMass | 381.192666 |
| CLogP | -1.6329 |
| CLogS | -2.579 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 330.01 |
| Relative PSA | 0.29851 |
| PolarSurfaceArea | 90.47 |
| Druglikeness | 4.0887 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]hydrazinylidene]methyl]benzoate
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