N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-1-yl)oxyacetamide
Formula:C26H23N3O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-1-yl)oxyacetamide is not a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-1-yl)oxyacetamide |
| MolecularFormula | C26H23N3O4Cl2 |
| Smiles | O=C(COc(cccc1Oc2c3cccc2)c1C3=O)N/N=C\c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C26H23Cl2N3O4/c27-12-14-31(15-13-28)19-10-8-18(9-11-19)16-29-30-24(32)17-34-22-6-3-7-23-25(22)26(33)20-4-1-2-5-21(20)35-23/h1-11,16H,12-15,17H2,(H,30,32) |
| InChIK | RELIDHIIAGDLRO-UHFFFAOYSA-N |
| TotalMolweight | 512.392 |
| Molweight | 512.392 |
| MonoisotopicMass | 511.106561 |
| CLogP | 5.6511 |
| CLogS | -8.25 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 380.94 |
| Relative PSA | 0.19058 |
| PolarSurfaceArea | 80.23 |
| Druglikeness | 7.3902 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-1-yl)oxyacetamide | 2 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-1-yl)oxyacetamide
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