2-N-[(Z)-(2-bromophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C21H22N7Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(2-bromophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(2-bromophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H22N7Br |
| Smiles | Brc1c(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)cccc1 |
| InChI | InChI=1S/C21H22BrN7/c22-18-12-6-5-9-16(18)15-23-28-20-25-19(24-17-10-3-1-4-11-17)26-21(27-20)29-13-7-2-8-14-29/h1,3-6,9-12,15H,2,7-8,13-14H2,(H2,24,25,26,27,28) |
| InChIK | AZJODWJKWZIRCJ-UHFFFAOYSA-N |
| TotalMolweight | 452.359 |
| Molweight | 452.359 |
| MonoisotopicMass | 451.112004 |
| CLogP | 7.3511 |
| CLogS | -6.739 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 320.97 |
| Relative PSA | 0.22086 |
| PolarSurfaceArea | 78.33 |
| Druglikeness | 1.1778 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-(2-bromophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(2-bromophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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