4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide

Formula:C40H40N5OClS Mutagenic:none Tumorigenic:high Reproductive Effective:none 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide is not a drug-like molecule.

MolName	4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
MolecularFormula	C40H40N5OClS
Smiles	O=C(c1ccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)cc1)NCCC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C40H40ClN5OS/c41-37-29-38(46-27-25-45(26-28-46)24-10-13-31-11-4-1-5-12-31)44-40(43-37)48-30-32-18-20-35(21-19-32)39(47)42-23-22-36(33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-21,29,36H,22-28,30H2,(H,42,47)
InChIK	GCVFRCMJDUVPAB-UHFFFAOYSA-N
TotalMolweight	674.311
Molweight	674.311
MonoisotopicMass	673.264207
CLogP	8.5814
CLogS	-8.138
H Acceptors	6
H Donors	1
TotalSurfaceArea	528.12
Relative PSA	0.1345
PolarSurfaceArea	86.66
Druglikeness	7.3788
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.60417
Fragments	1
Non HAtoms	48
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	13
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	30
Sp3Atoms	11
Symmetricatoms	14
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	2
BasicNitrogens	1
StereoCon

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