2-amino-N-cyclohexyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C22H22N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclohexyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-cyclohexyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C22H22N6OS |
| Smiles | Nc1c(C(NC2CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccs1 |
| InChI | InChI=1S/C22H22N6OS/c23-20-18(22(29)25-14-7-2-1-3-8-14)19-21(27-17-11-5-4-10-16(17)26-19)28(20)24-13-15-9-6-12-30-15/h4-6,9-14H,1-3,7-8,23H2,(H,25,29) |
| InChIK | UTZYBEHIZHGKJG-UHFFFAOYSA-N |
| TotalMolweight | 418.524 |
| Molweight | 418.524 |
| MonoisotopicMass | 418.157579 |
| CLogP | 3.876 |
| CLogS | -8.621 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 315.17 |
| Relative PSA | 0.31872 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | 2.5759 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-cyclohexyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclohexyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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