2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine
Molecular Formula : C17H21N4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine is a drug-like molecule.
MolName : 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine |
MolecularFormula : C17H21N4 |
Smiles : C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1ncccn1 |
InChI : InChI=1S/C17H20N4/c1-2-6-16(7-3-1)8-4-11-20-12-14-21(15-13-20)17-18-9-5-10-19-17/h1-10H,11-15H2/p+1 |
InChIK : OHBLCOFAGNZNLI-UHFFFAOYSA-O |
TotalMolweight : 281.382 |
Molweight : 281.382 |
MonoisotopicMass : 281.176621 |
CLogP : 0.3139 |
CLogS : -2.328 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 246.98 |
Relative PSA : 0.17443 |
PolarSurfaceArea : 33.46 |
Druglikeness : 1.6004 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |