N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]quinolin-4-amine
Formula:C20H20N4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]quinolin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]quinolin-4-amine |
| MolecularFormula | C20H20N4Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N\Nc2ccnc3ccccc23)cc1 |
| InChI | InChI=1S/C20H20Cl2N4/c21-10-13-26(14-11-22)17-7-5-16(6-8-17)15-24-25-20-9-12-23-19-4-2-1-3-18(19)20/h1-9,12,15H,10-11,13-14H2,(H,23,25) |
| InChIK | BEIQUHPCCPRYMS-UHFFFAOYSA-N |
| TotalMolweight | 387.313 |
| Molweight | 387.313 |
| MonoisotopicMass | 386.1065 |
| CLogP | 6.3245 |
| CLogS | -5.293 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 298.78 |
| Relative PSA | 0.12548 |
| PolarSurfaceArea | 40.52 |
| Druglikeness | 5.7789 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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