2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C27H26N8O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C27H26N8O2 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1)=O |
| InChI | InChI=1S/C27H26N8O2/c36-35(37)24-16-14-21(15-17-24)20-28-32-25-29-26(33-18-8-3-9-19-33)31-27(30-25)34(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H,29,30,31,32) |
| InChIK | HCKXGPGXEANLDM-UHFFFAOYSA-N |
| TotalMolweight | 494.557 |
| Molweight | 494.557 |
| MonoisotopicMass | 494.217872 |
| CLogP | 6.2571 |
| CLogS | -8.963 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 384.61 |
| Relative PSA | 0.24284 |
| PolarSurfaceArea | 115.36 |
| Druglikeness | -2.5018 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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