2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
Formula:C27H29N5O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is a drug-like molecule.
| MolName | 2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate |
| MolecularFormula | C27H29N5O4 |
| Smiles | CC(C)COC([C@@H](c1nc2ccccc2nc1N1CCN(Cc(cc2)cc3c2OCO3)CC1)C#N)=O |
| InChI | InChI=1S/C27H29N5O4/c1-18(2)16-34-27(33)20(14-28)25-26(30-22-6-4-3-5-21(22)29-25)32-11-9-31(10-12-32)15-19-7-8-23-24(13-19)36-17-35-23/h3-8,13,18,20H,9-12,15-17H2,1-2H3/t20-/m1/s1 |
| InChIK | BGLNQFGMNKPOED-HXUWFJFHSA-N |
| TotalMolweight | 487.558 |
| Molweight | 487.558 |
| MonoisotopicMass | 487.221955 |
| CLogP | 3.4737 |
| CLogS | -4.962 |
| H Acceptors | 9 |
| TotalSurfaceArea | 374.04 |
| Relative PSA | 0.22896 |
| PolarSurfaceArea | 100.81 |
| Druglikeness | 0.6068 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 15 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - 2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate | 2 - 2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
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