N-cyclohexyl-N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]propanediamide
Formula:C20H22N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-cyclohexyl-N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]propanediamide is a drug-like molecule.
| MolName | N-cyclohexyl-N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]propanediamide |
| MolecularFormula | C20H22N4O5 |
| Smiles | [O-][N+](c1cc(-c2ccc(/C=N\NC(CC(NC3CCCCC3)=O)=O)o2)ccc1)=O |
| InChI | InChI=1S/C20H22N4O5/c25-19(22-15-6-2-1-3-7-15)12-20(26)23-21-13-17-9-10-18(29-17)14-5-4-8-16(11-14)24(27)28/h4-5,8-11,13,15H,1-3,6-7,12H2,(H,22,25)(H,23,26) |
| InChIK | DLYZSEHRPHJYKY-UHFFFAOYSA-N |
| TotalMolweight | 398.418 |
| Molweight | 398.418 |
| MonoisotopicMass | 398.159021 |
| CLogP | 2.4626 |
| CLogS | -5.782 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 311.12 |
| Relative PSA | 0.33762 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | -5.2745 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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