(3Z)-3-(2,3,4,5,6-pentahydroxyhexylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one

Formula:C21H22N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (3Z)-3-(2,3,4,5,6-pentahydroxyhexylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one is not a drug-like molecule.

MolName	(3Z)-3-(2,3,4,5,6-pentahydroxyhexylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one
MolecularFormula	C21H22N2O6
Smiles	OCC(C(C(C(/C=C(/C(c1ccccc1)=Nc(cccc1)c1N1)\C1=O)O)O)O)O
InChI	InChI=1S/C21H22N2O6/c24-11-17(26)20(28)19(27)16(25)10-13-18(12-6-2-1-3-7-12)22-14-8-4-5-9-15(14)23-21(13)29/h1-10,16-17,19-20,24-28H,11H2,(H,23,29)
InChIK	JWDROEPTMKFOIT-UHFFFAOYSA-N
TotalMolweight	398.414
Molweight	398.414
MonoisotopicMass	398.147788
CLogP	-0.5386
CLogS	-2.819
H Acceptors	8
H Donors	6
TotalSurfaceArea	291.92
Relative PSA	0.34773
PolarSurfaceArea	142.61
Druglikeness	3.4624
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.44828
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	4
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	2
Amides	1
StereoCon	unknown chirality

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1 - (3Z)-3-(2,3,4,5,6-pentahydroxyhexylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one | 2 - (3Z)-3-(2,3,4,5,6-pentahydroxyhexylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one

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