MolName : 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione |
MolecularFormula : C24H26N3O3 |
Smiles : O=C(CCN(C(c1c2cccc1)=O)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C24H25N3O3/c28-22(12-14-27-23(29)20-10-4-5-11-21(20)24(27)30)26-17-15-25(16-18-26)13-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/p+1 |
InChIK : ISSHSVQEYCGFRL-UHFFFAOYSA-O |
TotalMolweight : 404.488 |
Molweight : 404.488 |
MonoisotopicMass : 404.197417 |
CLogP : 0.9462 |
CLogS : -2.709 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 327.03 |
Relative PSA : 0.19512 |
PolarSurfaceArea : 62.13 |
Druglikeness : 3.2697 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 9 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |