2-amino-1-[(Z)-benzylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H22N6O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-benzylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-benzylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H22N6O2 |
| Smiles | Nc1c(C(NC[C@H]2OCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1ccccc1 |
| InChI | InChI=1S/C23H22N6O2/c24-21-19(23(30)25-14-16-9-6-12-31-16)20-22(28-18-11-5-4-10-17(18)27-20)29(21)26-13-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14,24H2,(H,25,30)/t16-/m0/s1 |
| InChIK | HBUUQGWDRBIDQN-INIZCTEOSA-N |
| TotalMolweight | 414.468 |
| Molweight | 414.468 |
| MonoisotopicMass | 414.180424 |
| CLogP | 2.7535 |
| CLogS | -7.722 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 315.47 |
| Relative PSA | 0.28557 |
| PolarSurfaceArea | 107.42 |
| Druglikeness | 4.3354 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | this enantiomer |
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1 - 2-amino-1-[(Z)-benzylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-benzylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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