(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-one
Formula:C20H23N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-one |
| MolecularFormula | C20H23N2O |
| Smiles | O=C(/C=C/c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 |
| InChI | InChI=1S/C20H22N2O/c23-20(12-11-18-7-3-1-4-8-18)22-15-13-21(14-16-22)17-19-9-5-2-6-10-19/h1-12H,13-17H2/p+1 |
| InChIK | GWHWSKGIRYVYDA-UHFFFAOYSA-O |
| TotalMolweight | 307.416 |
| Molweight | 307.416 |
| MonoisotopicMass | 307.181038 |
| CLogP | 1.0809 |
| CLogS | -2.521 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 267.21 |
| Relative PSA | 0.12791 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | 1.7079 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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