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[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

Formula:C37H40N5OClS Mutagenic:none Tumorigenic:high Reproductive Effective:none [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
MolName[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
MolecularFormulaC37H40N5OClS
SmilesO=C(c1ccc(CSc2nc(N3CCC(Cc4ccccc4)CC3)cc(Cl)n2)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C37H40ClN5OS/c38-34-27-35(42-20-17-31(18-21-42)26-30-10-5-2-6-11-30)40-37(39-34)45-28-32-13-15-33(16-14-32)36(44)43-24-22-41(23-25-43)19-7-12-29-8-3-1-4-9-29/h1-16,27,31H,17-26,28H2
InChIKPVJGBMODBDOKJD-UHFFFAOYSA-N
TotalMolweight638.278
Molweight638.278
MonoisotopicMass637.264207
CLogP7.8619
CLogS-7.173
H Acceptors6
TotalSurfaceArea494.98
Relative PSA0.12752
PolarSurfaceArea77.87
Druglikeness9.6547
Mutagenicnone
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.66667
Fragments1
Non HAtoms45
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms14
Symmetricatoms10
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens2
BasicNitrogens1
StereoCon

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