2-amino-N-(2-phenylethyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H21N7O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(2-phenylethyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(2-phenylethyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H21N7O |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cnccc1 |
| InChI | InChI=1S/C25H21N7O/c26-23-21(25(33)28-14-12-17-7-2-1-3-8-17)22-24(31-20-11-5-4-10-19(20)30-22)32(23)29-16-18-9-6-13-27-15-18/h1-11,13,15-16H,12,14,26H2,(H,28,33) |
| InChIK | ZPGGJDLIYZZABD-UHFFFAOYSA-N |
| TotalMolweight | 435.49 |
| Molweight | 435.49 |
| MonoisotopicMass | 435.180758 |
| CLogP | 3.301 |
| CLogS | -7.677 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 337.47 |
| Relative PSA | 0.26983 |
| PolarSurfaceArea | 111.08 |
| Druglikeness | 5.9923 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-amino-N-(2-phenylethyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(2-phenylethyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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