2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H22N6O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H22N6O3 |
| Smiles | Nc1c(C(NC[C@H]2OCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C23H22N6O3/c24-21-19(23(31)25-13-16-7-4-10-32-16)20-22(28-18-9-2-1-8-17(18)27-20)29(21)26-12-14-5-3-6-15(30)11-14/h1-3,5-6,8-9,11-12,16,30H,4,7,10,13,24H2,(H,25,31)/t16-/m0/s1 |
| InChIK | TWPKALKFWOLMHP-INIZCTEOSA-N |
| TotalMolweight | 430.467 |
| Molweight | 430.467 |
| MonoisotopicMass | 430.175339 |
| CLogP | 2.4078 |
| CLogS | -7.426 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 321.82 |
| Relative PSA | 0.32065 |
| PolarSurfaceArea | 127.65 |
| Druglikeness | 4.351 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | this enantiomer |
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1 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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