4-[(Z)-[4-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]piperazin-1-yl]iminomethyl]-N,N-bis(2-chloroethyl)aniline
Formula:C26H34N6Cl4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-[4-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]piperazin-1-yl]iminomethyl]-N,N-bis(2-chloroethyl)aniline is not a drug-like molecule.
| MolName | 4-[(Z)-[4-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]piperazin-1-yl]iminomethyl]-N,N-bis(2-chloroethyl)aniline |
| MolecularFormula | C26H34N6Cl4 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N\N(CC2)CCN2/N=C\c(cc2)ccc2N(CCCl)CCCl)cc1 |
| InChI | InChI=1S/C26H34Cl4N6/c27-9-13-33(14-10-28)25-5-1-23(2-6-25)21-31-35-17-19-36(20-18-35)32-22-24-3-7-26(8-4-24)34(15-11-29)16-12-30/h1-8,21-22H,9-20H2 |
| InChIK | YVQPPPUFCBWGDQ-UHFFFAOYSA-N |
| TotalMolweight | 572.41 |
| Molweight | 572.41 |
| MonoisotopicMass | 570.159902 |
| CLogP | 5.5942 |
| CLogS | -6.166 |
| H Acceptors | 6 |
| TotalSurfaceArea | 437.04 |
| Relative PSA | 0.085164 |
| PolarSurfaceArea | 37.68 |
| Druglikeness | 7.1481 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 14 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 24 |
| Amines | 2 |
| Aromatic Amines | 2 |
| StereoCon |
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1 - 4-[(Z)-[4-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]piperazin-1-yl]iminomethyl]-N,N-bis(2-chloroethyl)aniline | 2 - 4-[(Z)-[4-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]piperazin-1-yl]iminomethyl]-N,N-bis(2-chloroethyl)aniline
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