2-N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C25H24N7OBr
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-N-[(Z)-[5-(3-bromophenyl)furan-2-yl]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)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C25H24N7OBr |
| Smiles | Brc1cc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(Nc4ccccc4)n3)o2)ccc1 |
| InChI | InChI=1S/C25H24BrN7O/c26-19-9-7-8-18(16-19)22-13-12-21(34-22)17-27-32-24-29-23(28-20-10-3-1-4-11-20)30-25(31-24)33-14-5-2-6-15-33/h1,3-4,7-13,16-17H,2,5-6,14-15H2,(H2,28,29,30,31,32) |
| InChIK | HRCABIDDBRCQLV-UHFFFAOYSA-N |
| TotalMolweight | 518.418 |
| Molweight | 518.418 |
| MonoisotopicMass | 517.122569 |
| CLogP | 8.29 |
| CLogS | -8.199 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 370.42 |
| Relative PSA | 0.22947 |
| PolarSurfaceArea | 91.47 |
| Druglikeness | 2.6401 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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