MolName : (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C26H26N3O2 |
Smiles : C(C[NH+](CC1)C2c(cccc3)c3-c3c2cccc3)N1/N=C\c(cc1)cc2c1OCCO2 |
InChI : InChI=1S/C26H25N3O2/c1-3-7-22-20(5-1)21-6-2-4-8-23(21)26(22)28-11-13-29(14-12-28)27-18-19-9-10-24-25(17-19)31-16-15-30-24/h1-10,17-18,26H,11-16H2/p+1 |
InChIK : YJUXMRQATOCVAQ-UHFFFAOYSA-O |
TotalMolweight : 412.511 |
Molweight : 412.511 |
MonoisotopicMass : 412.202502 |
CLogP : 2.7779 |
CLogS : -5.098 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 326.74 |
Relative PSA : 0.16114 |
PolarSurfaceArea : 38.5 |
Druglikeness : -3.4365 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.54839 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |