(Z)-1-(5-bromothiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
Formula:C20H21N3BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-1-(5-bromothiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(5-bromothiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C20H21N3BrS |
| Smiles | Brc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)s1 |
| InChI | InChI=1S/C20H20BrN3S/c21-20-9-8-18(25-20)14-22-24-12-10-23(11-13-24)15-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14H,10-13,15H2/p+1 |
| InChIK | LIIPHMKRKKTGAN-UHFFFAOYSA-O |
| TotalMolweight | 415.378 |
| Molweight | 415.378 |
| MonoisotopicMass | 414.063953 |
| CLogP | 2.9002 |
| CLogS | -5.123 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 296.89 |
| Relative PSA | 0.17855 |
| PolarSurfaceArea | 48.28 |
| Druglikeness | 1.6629 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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