(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate

Formula:C25H26N4O9 Mutagenic:none Tumorigenic:none Reproductive Effective:none (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate is not a drug-like molecule.

MolName	(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate
MolecularFormula	C25H26N4O9
Smiles	NC(N)=[NH+]CCC[C@@H](C([O-])=O)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O
InChI	InChI=1S/C25H26N4O9/c26-25(27)28-5-1-2-16(24(33)34)29-21(31)12-37-14-9-17(30)22-20(10-14)38-11-15(23(22)32)13-3-4-18-19(8-13)36-7-6-35-18/h3-4,8-11,16,30H,1-2,5-7,12H2,(H,29,31)(H,33,34)(H4,26,27,28)/t16-/m0/s1
InChIK	MVNQWNFQRWBWGT-INIZCTEOSA-N
TotalMolweight	526.5
Molweight	526.5
MonoisotopicMass	526.169981
CLogP	-2.3546
CLogS	-4.149
H Acceptors	13
H Donors	5
TotalSurfaceArea	372.88
Relative PSA	0.39825
PolarSurfaceArea	209.46
Druglikeness	-4.0875
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.60526
Fragments	1
Non HAtoms	38
NonCHAtoms	13
Electronegative Atoms	13
StereoCenters	1
Rotatable Bond	10
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	1
Amides	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	this enantiomer

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1 - (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate | 2 - (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate

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