2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H26N6O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H26N6O2 |
| Smiles | Nc1c(C(NCCC2=CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C26H26N6O2/c27-24-22(26(34)28-14-13-17-7-2-1-3-8-17)23-25(31-21-12-5-4-11-20(21)30-23)32(24)29-16-18-9-6-10-19(33)15-18/h4-7,9-12,15-16,33H,1-3,8,13-14,27H2,(H,28,34) |
| InChIK | VQSXVGMWANPKNG-UHFFFAOYSA-N |
| TotalMolweight | 454.532 |
| Molweight | 454.532 |
| MonoisotopicMass | 454.211724 |
| CLogP | 4.2083 |
| CLogS | -8.373 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 351.55 |
| Relative PSA | 0.26508 |
| PolarSurfaceArea | 118.42 |
| Druglikeness | 0.0081177 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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