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

Formula:C31H28N4O3 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[3-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is not a drug-like molecule.

MolName	2-[3-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
MolecularFormula	C31H28N4O3
Smiles	N#CCn1c(cccc2)c2c(/C=C(\C(NC(N2c3ccc(C4(CC(C5)C6)CC6CC5C4)cc3)=O)=O)/C2=O)c1
InChI	InChI=1S/C31H28N4O3/c32-9-10-34-18-22(25-3-1-2-4-27(25)34)14-26-28(36)33-30(38)35(29(26)37)24-7-5-23(6-8-24)31-15-19-11-20(16-31)13-21(12-19)17-31/h1-8,14,18-21H,10-13,15-17H2,(H,33,36,38)
InChIK	OYVPQDPIRCAHDF-UHFFFAOYSA-N
TotalMolweight	504.588
Molweight	504.588
MonoisotopicMass	504.216141
CLogP	3.9595
CLogS	-6.936
H Acceptors	7
H Donors	1
TotalSurfaceArea	368.48
Relative PSA	0.20234
PolarSurfaceArea	95.2
Druglikeness	1.3721
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.47368
Fragments	1
Non HAtoms	38
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	7
Small Rings	8
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	11
Symmetricatoms	8
Amides	2
Aromatic Nitrogens	1
StereoCon

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

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