N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-(4-phenyl-1,3-thiazol-2-yl)propanediamide
Formula:C23H23N5O2Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-(4-phenyl-1,3-thiazol-2-yl)propanediamide is not a drug-like molecule.
| MolName | N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-(4-phenyl-1,3-thiazol-2-yl)propanediamide |
| MolecularFormula | C23H23N5O2Cl2S |
| Smiles | O=C(CC(N/N=C\c(cc1)ccc1N(CCCl)CCCl)=O)Nc1nc(-c2ccccc2)cs1 |
| InChI | InChI=1S/C23H23Cl2N5O2S/c24-10-12-30(13-11-25)19-8-6-17(7-9-19)15-26-29-22(32)14-21(31)28-23-27-20(16-33-23)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2,(H,29,32)(H,27,28,31) |
| InChIK | ZQMDGXAQAARFDI-UHFFFAOYSA-N |
| TotalMolweight | 504.441 |
| Molweight | 504.441 |
| MonoisotopicMass | 503.094949 |
| CLogP | 5.1414 |
| CLogS | -6.744 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 380.6 |
| Relative PSA | 0.25063 |
| PolarSurfaceArea | 114.93 |
| Druglikeness | 5.9377 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 11 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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