2-cyano-N-(2-phenylethyl)-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
Formula:C32H32N6O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-cyano-N-(2-phenylethyl)-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide is not a drug-like molecule.
| MolName | 2-cyano-N-(2-phenylethyl)-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide |
| MolecularFormula | C32H32N6O |
| Smiles | N#CC(C(NCCc1ccccc1)=O)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C32H32N6O/c33-24-27(32(39)34-18-17-26-12-5-2-6-13-26)30-31(36-29-16-8-7-15-28(29)35-30)38-22-20-37(21-23-38)19-9-14-25-10-3-1-4-11-25/h1-16,27H,17-23H2,(H,34,39)/t27-/m1/s1 |
| InChIK | FBVIGIQIHGKDGD-HHHXNRCGSA-N |
| TotalMolweight | 516.647 |
| Molweight | 516.647 |
| MonoisotopicMass | 516.263759 |
| CLogP | 4.4185 |
| CLogS | -5.337 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 418.24 |
| Relative PSA | 0.16043 |
| PolarSurfaceArea | 85.15 |
| Druglikeness | 3.4391 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-cyano-N-(2-phenylethyl)-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide | 2 - 2-cyano-N-(2-phenylethyl)-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off