2-N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C27H25N7OBr2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C27H25N7OBr2 |
| Smiles | Brc1cc(/C=N\Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)cc(Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C27H25Br2N7O/c28-22-15-20(16-23(29)24(22)37-18-19-9-3-1-4-10-19)17-30-35-26-32-25(31-21-11-5-2-6-12-21)33-27(34-26)36-13-7-8-14-36/h1-6,9-12,15-17H,7-8,13-14,18H2,(H2,31,32,33,34,35) |
| InChIK | FBCLEALEXUXTJD-UHFFFAOYSA-N |
| TotalMolweight | 623.352 |
| Molweight | 623.352 |
| MonoisotopicMass | 621.04873 |
| CLogP | 9.0824 |
| CLogS | -8.644 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 409.36 |
| Relative PSA | 0.1976 |
| PolarSurfaceArea | 87.56 |
| Druglikeness | 2.0075 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
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