MolName : [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C27H25N3OClS |
Smiles : O=C(c1cc(-c(s2)ccc2Cl)nc2ccccc12)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C27H24ClN3OS/c28-26-13-12-25(33-26)24-19-22(21-10-4-5-11-23(21)29-24)27(32)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-13,19H,14-18H2/p+1 |
InChIK : MZONGTOWGWXVRX-UHFFFAOYSA-O |
TotalMolweight : 475.035 |
Molweight : 475.035 |
MonoisotopicMass : 474.140684 |
CLogP : 4.4133 |
CLogS : -5.826 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 371.69 |
Relative PSA : 0.17625 |
PolarSurfaceArea : 65.88 |
Druglikeness : 4.3755 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57576 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |