4-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]benzoate
Formula:C21H24N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]benzoate |
| MolecularFormula | C21H24N4O3 |
| Smiles | [O-]C(c1ccc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C21H24N4O3/c26-20(23-22-16-17-6-8-18(9-7-17)21(27)28)10-11-24-12-14-25(15-13-24)19-4-2-1-3-5-19/h1-9,16H,10-15H2,(H,23,26)(H,27,28) |
| InChIK | QQQLMTLDOCVJFI-UHFFFAOYSA-N |
| TotalMolweight | 380.447 |
| Molweight | 380.447 |
| MonoisotopicMass | 380.184841 |
| CLogP | -0.3065 |
| CLogS | -3.371 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 315.97 |
| Relative PSA | 0.26734 |
| PolarSurfaceArea | 89.27 |
| Druglikeness | 5.8352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| 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 | 8 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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