4-[(Z)-[[4-[(4-benzylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
Formula:C27H28N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[4-[(4-benzylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[4-[(4-benzylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C27H28N4O3 |
| Smiles | OC(c1ccc(/C=N\NC(c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)=O)cc1)=O |
| InChI | InChI=1S/C27H28N4O3/c32-26(29-28-18-21-6-12-25(13-7-21)27(33)34)24-10-8-23(9-11-24)20-31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-13,18H,14-17,19-20H2,(H,29,32)(H,33,34) |
| InChIK | JCHPOEBGWKDUQV-UHFFFAOYSA-N |
| TotalMolweight | 456.544 |
| Molweight | 456.544 |
| MonoisotopicMass | 456.216141 |
| CLogP | 1.9531 |
| CLogS | -4.14 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 360.51 |
| Relative PSA | 0.19209 |
| PolarSurfaceArea | 85.24 |
| Druglikeness | 8.9302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[4-[(4-benzylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[4-[(4-benzylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
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