(3S,4aS,8aR)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
Formula:C19H27N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S,4aS,8aR)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is a drug-like molecule.
| MolName | (3S,4aS,8aR)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one |
| MolecularFormula | C19H27N5O2 |
| Smiles | O=C(C[C@@H]1N[C@@H](CCCC2)[C@@H]2NC1=O)N(CC1)CCN1c1ncccc1 |
| InChI | InChI=1S/C19H27N5O2/c25-18(13-16-19(26)22-15-6-2-1-5-14(15)21-16)24-11-9-23(10-12-24)17-7-3-4-8-20-17/h3-4,7-8,14-16,21H,1-2,5-6,9-13H2,(H,22,26)/t14-,15-,16+/m1/s1 |
| InChIK | ZWHPICACQPEVNQ-OAGGEKHMSA-N |
| TotalMolweight | 357.456 |
| Molweight | 357.456 |
| MonoisotopicMass | 357.216475 |
| CLogP | 0.5581 |
| CLogS | -2.361 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 271.88 |
| Relative PSA | 0.24669 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | 4.137 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S,4aS,8aR)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one | 2 - (3S,4aS,8aR)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
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