6-N-cyclohexyl-4-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
Formula:C26H26N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
6-N-cyclohexyl-4-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 6-N-cyclohexyl-4-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C26H26N8O3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(NC3CCCCC3)n2)o1)=O |
| InChI | InChI=1S/C26H26N8O3/c35-34(36)21-13-11-18(12-14-21)23-16-15-22(37-23)17-27-33-26-31-24(28-19-7-3-1-4-8-19)30-25(32-26)29-20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20H,2,5-6,9-10H2,(H3,28,29,30,31,32,33) |
| InChIK | WSTVZTWQFCNVTI-UHFFFAOYSA-N |
| TotalMolweight | 498.545 |
| Molweight | 498.545 |
| MonoisotopicMass | 498.212787 |
| CLogP | 6.5017 |
| CLogS | -8.467 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 389.12 |
| Relative PSA | 0.31695 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | -5.4967 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-N-cyclohexyl-4-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine | 2 - 6-N-cyclohexyl-4-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
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