2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate

Formula:C23H24N7O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate is not a drug-like molecule.

MolName	2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate
MolecularFormula	C23H24N7O4S
Smiles	Nc(nc1N2CC[NH+](Cc(cc3)cc4c3OCO4)CC2)c2c(N)[nH+]c(SCC([O-])=O)cc2c1C#N
InChI	InChI=1S/C23H23N7O4S/c24-9-15-14-8-18(35-11-19(31)32)27-21(25)20(14)22(26)28-23(15)30-5-3-29(4-6-30)10-13-1-2-16-17(7-13)34-12-33-16/h1-2,7-8H,3-6,10-12H2,(H2,25,27)(H2,26,28)(H,31,32)/p+1
InChIK	IATCOQLNZPBWKW-UHFFFAOYSA-O
TotalMolweight	494.555
Molweight	494.555
MonoisotopicMass	494.161048
CLogP	-1.91
CLogS	-6.089
H Acceptors	11
H Donors	4
TotalSurfaceArea	359.65
Relative PSA	0.3921
PolarSurfaceArea	194.43
Druglikeness	-2.1499
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,3-diamino-aryl
Shape Index	0.54286
Fragments	1
Non HAtoms	35
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	12
Symmetricatoms	2
Amines	1
AlkylAmines	1
Aromatic Nitrogens	2
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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1 - 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate | 2 - 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate

Request More Details | 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate

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