(4S,4aS)-2-amino-4-(5-bromo-2-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

Formula:C22H21N4OBr Mutagenic:high Tumorigenic:none Reproductive Effective:none (4S,4aS)-2-amino-4-(5-bromo-2-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is a drug-like molecule.

MolName	(4S,4aS)-2-amino-4-(5-bromo-2-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
MolecularFormula	C22H21N4OBr
Smiles	CC(C)Oc(cc1)c([C@@H]([C@H]2C(C(C#N)=C3N)=CCCC2)C3(C#N)C#N)cc1Br
InChI	InChI=1S/C22H21BrN4O/c1-13(2)28-19-8-7-14(23)9-17(19)20-16-6-4-3-5-15(16)18(10-24)21(27)22(20,11-25)12-26/h5,7-9,13,16,20H,3-4,6,27H2,1-2H3/t16-,20-/m1/s1
InChIK	LYNQVYBVZMTBAZ-OXQOHEQNSA-N
TotalMolweight	437.34
Molweight	437.34
MonoisotopicMass	436.089872
CLogP	3.6469
CLogS	-6.279
H Acceptors	5
H Donors	1
TotalSurfaceArea	309.88
Relative PSA	0.21282
PolarSurfaceArea	106.62
Druglikeness	-12.694
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,1-dinitrile
Shape Index	0.39286
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	10
Symmetricatoms	3
BasicNitrogens	1
StereoCon	this enantiomer

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1 - (4S,4aS)-2-amino-4-(5-bromo-2-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile | 2 - (4S,4aS)-2-amino-4-(5-bromo-2-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

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