(Z)-N-[(Z)-anthracen-9-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine
Formula:C29H30N5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(Z)-N-[(Z)-anthracen-9-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[(Z)-anthracen-9-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine |
| MolecularFormula | C29H30N5 |
| Smiles | C(C(C1)(C2)/C(/c3ccccc3)=N/N=C\c3c(cccc4)c4cc4ccccc34)[NH+]3C[NH+]2C[NH+]1C3 |
| InChI | InChI=1S/C29H27N5/c1-2-8-22(9-3-1)28(29-16-32-19-33(17-29)21-34(18-29)20-32)31-30-15-27-25-12-6-4-10-23(25)14-24-11-5-7-13-26(24)27/h1-15H,16-21H2/p+3 |
| InChIK | USWKMSNBPRAUGR-UHFFFAOYSA-Q |
| TotalMolweight | 448.592 |
| Molweight | 448.592 |
| MonoisotopicMass | 448.25012 |
| CLogP | 0.601 |
| CLogS | -7.705 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 375.44 |
| Relative PSA | 0.20187 |
| PolarSurfaceArea | 38.04 |
| Druglikeness | 1.6795 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 7 |
| Small Rings | 8 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 10 |
| Symmetricatoms | 14 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - (Z)-N-[(Z)-anthracen-9-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine | 2 - (Z)-N-[(Z)-anthracen-9-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine
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