3-[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

Formula:C32H29N3O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is not a drug-like molecule.

MolName	3-[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C32H29N3O5
Smiles	OC(c1cccc(-n2c(/C=C(\C(NC(N3c4ccc(C5(CC(C6)C7)CC7CC6C5)cc4)=O)=O)/C3=O)ccc2)c1)=O
InChI	InChI=1S/C32H29N3O5/c36-28-27(15-26-5-2-10-34(26)25-4-1-3-22(14-25)30(38)39)29(37)35(31(40)33-28)24-8-6-23(7-9-24)32-16-19-11-20(17-32)13-21(12-19)18-32/h1-10,14-15,19-21H,11-13,16-18H2,(H,38,39)(H,33,36,40)
InChIK	ARIVNNYAXVWKMH-UHFFFAOYSA-N
TotalMolweight	535.598
Molweight	535.598
MonoisotopicMass	535.210722
CLogP	4.0097
CLogS	-8.945
H Acceptors	8
H Donors	2
TotalSurfaceArea	382.27
Relative PSA	0.22795
PolarSurfaceArea	108.71
Druglikeness	5.0246
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.475
Fragments	1
Non HAtoms	40
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	7
Small Rings	8
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	11
Symmetricatoms	8
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - 3-[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

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