(E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one
Molecular Formula : C21H23N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |(E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one is a drug-like molecule.
MolName : (E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one |
MolecularFormula : C21H23N2O3 |
Smiles : O=C(/C=C/c(cc1)cc2c1OCO2)N1CC[NH+](Cc2ccccc2)CC1 |
InChI : InChI=1S/C21H22N2O3/c24-21(9-7-17-6-8-19-20(14-17)26-16-25-19)23-12-10-22(11-13-23)15-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2/p+1 |
InChIK : LHVVVXVYYKHWDS-UHFFFAOYSA-O |
TotalMolweight : 351.425 |
Molweight : 351.425 |
MonoisotopicMass : 351.170868 |
CLogP : 1.1923 |
CLogS : -3.232 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 287.47 |
Relative PSA : 0.18847 |
PolarSurfaceArea : 43.21 |
Druglikeness : 1.6297 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
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 : |