2-N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C27H26N7OBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(5-bromo-2-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)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C27H26N7OBr |
| Smiles | Brc(cc1)cc(/C=N\Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)c1OCc1ccccc1 |
| InChI | InChI=1S/C27H26BrN7O/c28-22-13-14-24(36-19-20-9-3-1-4-10-20)21(17-22)18-29-34-26-31-25(30-23-11-5-2-6-12-23)32-27(33-26)35-15-7-8-16-35/h1-6,9-14,17-18H,7-8,15-16,19H2,(H2,30,31,32,33,34) |
| InChIK | AFSNKZBGTUCTJU-UHFFFAOYSA-N |
| TotalMolweight | 544.455 |
| Molweight | 544.455 |
| MonoisotopicMass | 543.138219 |
| CLogP | 8.3572 |
| CLogS | -7.81 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 390.73 |
| Relative PSA | 0.20702 |
| PolarSurfaceArea | 87.56 |
| Druglikeness | 2.0075 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
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