MolName : (E)-1-benzyl-N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine |
MolecularFormula : C32H40N6 |
Smiles : C(C1(CN(CC2C3)CCN3C1)/C2=N/N=C(/C(C1)C2)\C3(Cc4ccccc4)CN2CCN1C3)c1ccccc1 |
InChI : InChI=1S/C32H40N6/c1-3-7-25(8-4-1)15-31-21-35-11-12-36(22-31)18-27(17-35)29(31)33-34-30-28-19-37-13-14-38(20-28)24-32(30,23-37)16-26-9-5-2-6-10-26/h1-10,27-28H,11-24H2 |
InChIK : XCAOLZVVOKXBBD-UHFFFAOYSA-N |
TotalMolweight : 508.712 |
Molweight : 508.712 |
MonoisotopicMass : 508.331444 |
CLogP : 4.8286 |
CLogS : -2.576 |
H Acceptors : 6 |
TotalSurfaceArea : 377.62 |
Relative PSA : 0.098565 |
PolarSurfaceArea : 37.68 |
Druglikeness : 4.5213 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : dimethylene-hydrazine |
Shape Index : 0.42105 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 8 |
Small Rings : 10 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 22 |
Symmetricatoms : 12 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 4 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |