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5-(2-anilinoethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C40H35N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-(2-anilinoethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName5-(2-anilinoethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC40H35N3O4
SmilesOC(C(Cc1cc2ccccc2cc1)(C(C1C(N2CCNc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C40H35N3O4/c44-37-34-35(38(45)43(37)24-23-41-33-13-5-2-6-14-33)40(39(46)47,26-29-19-20-30-11-7-8-12-32(30)25-29)42-36(34)31-21-17-28(18-22-31)16-15-27-9-3-1-4-10-27/h1-22,25,34-36,41-42H,23-24,26H2,(H,46,47)
InChIKRKMDWZHEOZULMI-UHFFFAOYSA-N
TotalMolweight621.735
Molweight621.735
MonoisotopicMass621.262757
CLogP3.5874
CLogS-7.333
H Acceptors7
H Donors3
TotalSurfaceArea468.65
Relative PSA0.16791
PolarSurfaceArea98.74
Druglikeness4.1146
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.44681
Fragments1
Non HAtoms47
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond10
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms9
Symmetricatoms6
Amides1
Amines2
AlkylAmines1
Aromatic Amines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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