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8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-amine

Formula:C22H28N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-amine is a drug-like molecule.
MolName8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-amine
MolecularFormulaC22H28N5O2S
SmilesC([C@H]1OCCC1)Nc1c2sc3[nH+]c(N4CCOCC4)c(CCCC4)c4c3c2ncn1
InChIInChI=1S/C22H27N5O2S/c1-2-6-16-15(5-1)17-18-19(20(25-13-24-18)23-12-14-4-3-9-29-14)30-22(17)26-21(16)27-7-10-28-11-8-27/h13-14H,1-12H2,(H,23,24,25)/p+1/t14-/m0/s1
InChIKUSERLBRSKMLPFD-AWEZNQCLSA-O
TotalMolweight426.563
Molweight426.563
MonoisotopicMass426.19637
CLogP0.8056
CLogS-6.007
H Acceptors7
H Donors2
TotalSurfaceArea302.59
Relative PSA0.25549
PolarSurfaceArea101.89
Druglikeness-3.7139
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms13
Sp3Atoms16
Symmetricatoms2
Aromatic Nitrogens3
BasicNitrogens1
StereoConthis enantiomer

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