2-[[1,8-diamino-5-cyano-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2,7-naphthyridin-3-yl]sulfanyl]acetic acid

Formula:C24H25N7O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[1,8-diamino-5-cyano-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2,7-naphthyridin-3-yl]sulfanyl]acetic acid is a drug-like molecule.

MolName	2-[[1,8-diamino-5-cyano-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2,7-naphthyridin-3-yl]sulfanyl]acetic acid
MolecularFormula	C24H25N7O2S
Smiles	Nc(c1c(N)nc2N3CCN(C/C=C/c4ccccc4)CC3)nc(SCC(O)=O)cc1c2C#N
InChI	InChI=1S/C24H25N7O2S/c25-14-18-17-13-19(34-15-20(32)33)28-22(26)21(17)23(27)29-24(18)31-11-9-30(10-12-31)8-4-7-16-5-2-1-3-6-16/h1-7,13H,8-12,15H2,(H2,26,28)(H2,27,29)(H,32,33)
InChIK	STNCJNKNPYVLRE-UHFFFAOYSA-N
TotalMolweight	475.576
Molweight	475.576
MonoisotopicMass	475.179043
CLogP	0.8731
CLogS	-5.895
H Acceptors	9
H Donors	3
TotalSurfaceArea	361.64
Relative PSA	0.32289
PolarSurfaceArea	170.69
Druglikeness	1.687
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,3-diamino-aryl
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	9
Symmetricatoms	4
Amines	1
AlkylAmines	1
Aromatic Nitrogens	2
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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1 - 2-[[1,8-diamino-5-cyano-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2,7-naphthyridin-3-yl]sulfanyl]acetic acid | 2 - 2-[[1,8-diamino-5-cyano-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2,7-naphthyridin-3-yl]sulfanyl]acetic acid

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