4,6-bis(azepan-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine
Formula:C22H30N8O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4,6-bis(azepan-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | 4,6-bis(azepan-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine |
| MolecularFormula | C22H30N8O2 |
| Smiles | [O-][N+](c1cc(/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)ccc1)=O |
| InChI | InChI=1S/C22H30N8O2/c31-30(32)19-11-9-10-18(16-19)17-23-27-20-24-21(28-12-5-1-2-6-13-28)26-22(25-20)29-14-7-3-4-8-15-29/h9-11,16-17H,1-8,12-15H2,(H,24,25,26,27) |
| InChIK | QEPFBRIVUUQDNO-UHFFFAOYSA-N |
| TotalMolweight | 438.534 |
| Molweight | 438.534 |
| MonoisotopicMass | 438.249172 |
| CLogP | 5.1797 |
| CLogS | -6.319 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 347.91 |
| Relative PSA | 0.26846 |
| PolarSurfaceArea | 115.36 |
| Druglikeness | -5.04 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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