(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine
Formula:C22H23N4O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine |
| MolecularFormula | C22H23N4O2 |
| Smiles | [O-][N+](c1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1)=O |
| InChI | InChI=1S/C22H22N4O2/c27-26(28)21-10-8-18(9-11-21)16-23-25-14-12-24(13-15-25)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11,16H,12-15,17H2/p+1 |
| InChIK | JOWUCWUHEYEXPG-UHFFFAOYSA-O |
| TotalMolweight | 375.451 |
| Molweight | 375.451 |
| MonoisotopicMass | 375.182101 |
| CLogP | 2.4969 |
| CLogS | -4.722 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 305.99 |
| Relative PSA | 0.20612 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.0803 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine | 2 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine
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