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2-[4-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)piperazin-1-ium-1-yl]ethanol

Formula:C22H30N6O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[4-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)piperazin-1-ium-1-yl]ethanol is a drug-like molecule.
MolName2-[4-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)piperazin-1-ium-1-yl]ethanol
MolecularFormulaC22H30N6O2S
SmilesOCC[NH+](CC1)CCN1c1c2sc3nc(N4CCOCC4)c(CCC4)c4c3c2nc[nH+]1
InChIInChI=1S/C22H28N6O2S/c29-11-8-26-4-6-27(7-5-26)21-19-18(23-14-24-21)17-15-2-1-3-16(15)20(25-22(17)31-19)28-9-12-30-13-10-28/h14,29H,1-13H2/p+2
InChIKVACQYJGMWIXCLR-UHFFFAOYSA-P
TotalMolweight442.586
Molweight442.586
MonoisotopicMass442.215094
CLogP-2.3349
CLogS-4.39
H Acceptors8
H Donors3
TotalSurfaceArea323.38
Relative PSA0.27859
PolarSurfaceArea108.54
Druglikeness-1.9635
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.54839
Fragments1
Non HAtoms31
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms13
Sp3Atoms18
Symmetricatoms4
Amines1
AlkylAmines1
Aromatic Nitrogens3
BasicNitrogens2
StereoCon

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