1-[(3-phenylmethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Formula:C27H32N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(3-phenylmethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.
| MolName | 1-[(3-phenylmethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium |
| MolecularFormula | C27H32N2O |
| Smiles | C(/C=C/c1ccccc1)[NH+]1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1 |
| InChI | InChI=1S/C27H30N2O/c1-3-9-24(10-4-1)14-8-16-28-17-19-29(20-18-28)22-26-13-7-15-27(21-26)30-23-25-11-5-2-6-12-25/h1-15,21H,16-20,22-23H2/p+2 |
| InChIK | XTQZJJBBOYCKFA-UHFFFAOYSA-P |
| TotalMolweight | 400.564 |
| Molweight | 400.564 |
| MonoisotopicMass | 400.251463 |
| CLogP | 0.6689 |
| CLogS | -3.88 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 360.78 |
| Relative PSA | 0.12523 |
| PolarSurfaceArea | 18.11 |
| Druglikeness | -2.1859 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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