4-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
Formula:C23H23N3O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid |
| MolecularFormula | C23H23N3O2 |
| Smiles | OC(c1ccc(/C=N\N2CCN(Cc3cccc4ccccc34)CC2)cc1)=O |
| InChI | InChI=1S/C23H23N3O2/c27-23(28)20-10-8-18(9-11-20)16-24-26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11,16H,12-15,17H2,(H,27,28) |
| InChIK | WBIHRTWMBHNUSL-UHFFFAOYSA-N |
| TotalMolweight | 373.455 |
| Molweight | 373.455 |
| MonoisotopicMass | 373.179027 |
| CLogP | 2.772 |
| CLogS | -4.275 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 292.38 |
| Relative PSA | 0.15305 |
| PolarSurfaceArea | 56.14 |
| Druglikeness | 6.5126 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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