(Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
Formula:C24H25N4O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine |
| MolecularFormula | C24H25N4O2 |
| Smiles | [O-][N+](c1c(/C=C/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
| InChI | InChI=1S/C24H24N4O2/c29-28(30)24-13-4-2-8-21(24)11-6-14-25-27-17-15-26(16-18-27)19-22-10-5-9-20-7-1-3-12-23(20)22/h1-14H,15-19H2/p+1 |
| InChIK | RXZMDCGROLNIFR-UHFFFAOYSA-O |
| TotalMolweight | 401.489 |
| Molweight | 401.489 |
| MonoisotopicMass | 401.197751 |
| CLogP | 2.5152 |
| CLogS | -5.014 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 332.49 |
| Relative PSA | 0.18969 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.1041 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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