2-amino-N-cyclohexyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C24H22N6OCl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclohexyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-N-cyclohexyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C24H22N6OCl2 |
| Smiles | Nc1c(C(NC2CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C24H22Cl2N6O/c25-16-11-10-14(12-17(16)26)13-28-32-22(27)20(24(33)29-15-6-2-1-3-7-15)21-23(32)31-19-9-5-4-8-18(19)30-21/h4-5,8-13,15H,1-3,6-7,27H2,(H,29,33) |
| InChIK | NMISTYJUPSKBEZ-UHFFFAOYSA-N |
| TotalMolweight | 481.386 |
| Molweight | 481.386 |
| MonoisotopicMass | 480.123213 |
| CLogP | 5.2214 |
| CLogS | -10.083 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 350.07 |
| Relative PSA | 0.22878 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 1.2562 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-cyclohexyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclohexyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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