(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
Formula:C21H22N6O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine |
| MolecularFormula | C21H22N6O2 |
| Smiles | [O-][N+](c1ccc(/C=N\N=C(C(C2)(C3)CN4CN3CN2C4)c2ccccc2)cc1)=O |
| InChI | InChI=1S/C21H22N6O2/c28-27(29)19-8-6-17(7-9-19)10-22-23-20(18-4-2-1-3-5-18)21-11-24-14-25(12-21)16-26(13-21)15-24/h1-10H,11-16H2 |
| InChIK | DKFFGARAMRDSAH-UHFFFAOYSA-N |
| TotalMolweight | 390.446 |
| Molweight | 390.446 |
| MonoisotopicMass | 390.180424 |
| CLogP | 0.8402 |
| CLogS | -4.953 |
| H Acceptors | 8 |
| TotalSurfaceArea | 287.79 |
| Relative PSA | 0.2227 |
| PolarSurfaceArea | 80.26 |
| Druglikeness | -0.25041 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine | 2 - (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
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