(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
Formula:C21H22N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C21H22N2O3Br |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C21H21BrN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/p+1 |
| InChIK | FVLPXUQOYNZACE-UHFFFAOYSA-O |
| TotalMolweight | 430.321 |
| Molweight | 430.321 |
| MonoisotopicMass | 429.081379 |
| CLogP | 1.9175 |
| CLogS | -4.066 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 306.1 |
| Relative PSA | 0.177 |
| PolarSurfaceArea | 43.21 |
| Druglikeness | -0.16032 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
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