2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H22N6O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H22N6O2 |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C26H22N6O2/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/h1-12,15-16,33H,13-14,27H2,(H,28,34) |
| InChIK | QJBSGMSZEOXKIN-UHFFFAOYSA-N |
| TotalMolweight | 450.501 |
| Molweight | 450.501 |
| MonoisotopicMass | 450.180424 |
| CLogP | 3.9562 |
| CLogS | -8.176 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 345.06 |
| Relative PSA | 0.27007 |
| PolarSurfaceArea | 118.42 |
| Druglikeness | 5.9875 |
| 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 | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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