(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine
Formula:C26H26N3O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C26H26N3O2 |
| Smiles | C(C[NH+](CC1)C2c(cccc3)c3-c3c2cccc3)N1/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C26H25N3O2/c1-3-7-22-20(5-1)21-6-2-4-8-23(21)26(22)28-11-13-29(14-12-28)27-18-19-9-10-24-25(17-19)31-16-15-30-24/h1-10,17-18,26H,11-16H2/p+1 |
| InChIK | YJUXMRQATOCVAQ-UHFFFAOYSA-O |
| TotalMolweight | 412.511 |
| Molweight | 412.511 |
| MonoisotopicMass | 412.202502 |
| CLogP | 2.7779 |
| CLogS | -5.098 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 326.74 |
| Relative PSA | 0.16114 |
| PolarSurfaceArea | 38.5 |
| Druglikeness | -3.4365 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine | 2 - (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine
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