cyclohexyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
Formula:C29H31N5O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
cyclohexyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate is a drug-like molecule.
| MolName | cyclohexyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate |
| MolecularFormula | C29H31N5O2 |
| Smiles | N#CC(C(OC1CCCCC1)=O)c1nc2ccccc2nc1N(CC1)CCN1/C=C/c1ccccc1 |
| InChI | InChI=1S/C29H31N5O2/c30-21-24(29(35)36-23-11-5-2-6-12-23)27-28(32-26-14-8-7-13-25(26)31-27)34-19-17-33(18-20-34)16-15-22-9-3-1-4-10-22/h1,3-4,7-10,13-16,23-24H,2,5-6,11-12,17-20H2/t24-/m1/s1 |
| InChIK | XXZOOEAHOHAGRX-XMMPIXPASA-N |
| TotalMolweight | 481.598 |
| Molweight | 481.598 |
| MonoisotopicMass | 481.247775 |
| CLogP | 4.1516 |
| CLogS | -5.794 |
| H Acceptors | 7 |
| TotalSurfaceArea | 383.54 |
| Relative PSA | 0.17114 |
| PolarSurfaceArea | 82.35 |
| Druglikeness | -4.8883 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - cyclohexyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate | 2 - cyclohexyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
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