4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dihydroxychromen-2-one

Formula:C22H24N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dihydroxychromen-2-one is a drug-like molecule.

MolName	4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dihydroxychromen-2-one
MolecularFormula	C22H24N2O6
Smiles	Oc1ccc(C(C[NH+]2CC[NH+](Cc(cc3)cc4c3OCO4)CC2)=CC(O2)=O)c2c1O
InChI	InChI=1S/C22H22N2O6/c25-17-3-2-16-15(10-20(26)30-22(16)21(17)27)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10,25,27H,5-8,11-13H2/p+2
InChIK	JTLVZXSRKQAEIN-UHFFFAOYSA-P
TotalMolweight	412.441
Molweight	412.441
MonoisotopicMass	412.163438
CLogP	-2.4338
CLogS	-2.233
H Acceptors	8
H Donors	4
TotalSurfaceArea	322.68
Relative PSA	0.3236
PolarSurfaceArea	94.1
Druglikeness	-2.8529
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	14
Symmetricatoms	2
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon

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1 - 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dihydroxychromen-2-one | 2 - 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dihydroxychromen-2-one

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