2-amino-N-(3-phenylpropyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H23N7O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(3-phenylpropyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(3-phenylpropyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H23N7O |
| Smiles | Nc1c(C(NCCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cnccc1 |
| InChI | InChI=1S/C26H23N7O/c27-24-22(26(34)29-15-7-10-18-8-2-1-3-9-18)23-25(32-21-13-5-4-12-20(21)31-23)33(24)30-17-19-11-6-14-28-16-19/h1-6,8-9,11-14,16-17H,7,10,15,27H2,(H,29,34) |
| InChIK | YFRAZEUBKMCOHJ-UHFFFAOYSA-N |
| TotalMolweight | 449.517 |
| Molweight | 449.517 |
| MonoisotopicMass | 449.196408 |
| CLogP | 3.7554 |
| CLogS | -7.947 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 351.23 |
| Relative PSA | 0.25926 |
| PolarSurfaceArea | 111.08 |
| Druglikeness | 3.68 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-amino-N-(3-phenylpropyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(3-phenylpropyl)-1-[(Z)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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