MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
MolecularFormula : C32H29N3O6 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(CCCn1cncc1)C1=O)/C1=O |
InChI : InChI=1S/C32H29N3O6/c36-30(24-9-12-26-27(19-24)40-18-17-39-26)28-29(35(32(38)31(28)37)15-4-14-34-16-13-33-21-34)23-7-10-25(11-8-23)41-20-22-5-2-1-3-6-22/h1-3,5-13,16,19,21,29,36H,4,14-15,17-18,20H2/t29-/m0/s1 |
InChIK : TWJRQMPHTRXCGY-LJAQVGFWSA-N |
TotalMolweight : 551.597 |
Molweight : 551.597 |
MonoisotopicMass : 551.205637 |
CLogP : 3.3581 |
CLogS : -3.356 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 413.63 |
Relative PSA : 0.21896 |
PolarSurfaceArea : 103.12 |
Druglikeness : -4.9692 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46341 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |