4-[(3R)-2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidin-1-yl]benzoate

Formula:C24H26N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(3R)-2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidin-1-yl]benzoate is a drug-like molecule.

MolName	4-[(3R)-2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidin-1-yl]benzoate
MolecularFormula	C24H26N3O4
Smiles	[O-]C(c(cc1)ccc1N(C(C[C@H]1[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)=O)C1=O)=O
InChI	InChI=1S/C24H25N3O4/c28-22-17-21(23(29)27(22)20-10-8-19(9-11-20)24(30)31)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,21H,12-17H2,(H,30,31)/p+1/t21-/m1/s1
InChIK	WSZCJFBUDYTMJR-OAQYLSRUSA-O
TotalMolweight	420.487
Molweight	420.487
MonoisotopicMass	420.192332
CLogP	-1.5367
CLogS	-2.955
H Acceptors	7
H Donors	2
TotalSurfaceArea	347.34
Relative PSA	0.26524
PolarSurfaceArea	86.39
Druglikeness	2.7143
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	6
Amides	1
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon	this enantiomer

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