N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
Formula:C22H21N3O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide |
| MolecularFormula | C22H21N3O4Cl2 |
| Smiles | Oc(cc1)cc(O2)c1C(CC(N/N=C\c(cc1)ccc1N(CCCl)CCCl)=O)=CC2=O |
| InChI | InChI=1S/C22H21Cl2N3O4/c23-7-9-27(10-8-24)17-3-1-15(2-4-17)14-25-26-21(29)11-16-12-22(30)31-20-13-18(28)5-6-19(16)20/h1-6,12-14,28H,7-11H2,(H,26,29) |
| InChIK | RALUPMDCOQIOIS-UHFFFAOYSA-N |
| TotalMolweight | 462.332 |
| Molweight | 462.332 |
| MonoisotopicMass | 461.090911 |
| CLogP | 3.6325 |
| CLogS | -5.078 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 342.24 |
| Relative PSA | 0.22119 |
| PolarSurfaceArea | 91.23 |
| Druglikeness | 5.3633 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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