N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline
Formula:C28H25N3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline is not a drug-like molecule.
| MolName | N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline |
| MolecularFormula | C28H25N3Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1 |
| InChI | InChI=1S/C28H25Cl2N3/c29-16-19-33(20-17-30)26-13-8-23(9-14-26)21-32-25-11-6-22(7-12-25)5-10-24-15-18-31-28-4-2-1-3-27(24)28/h1-15,18,21H,16-17,19-20H2 |
| InChIK | HLSCFSNLCFKPKZ-UHFFFAOYSA-N |
| TotalMolweight | 474.434 |
| Molweight | 474.434 |
| MonoisotopicMass | 473.142551 |
| CLogP | 6.724 |
| CLogS | -7.438 |
| H Acceptors | 3 |
| TotalSurfaceArea | 373.58 |
| Relative PSA | 0.069677 |
| PolarSurfaceArea | 28.49 |
| Druglikeness | 4.1261 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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