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N-[(Z)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

Formula:C35H37N11O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(Z)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolNameN-[(Z)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC35H37N11O2
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cn(-c3ccccc3)nc2C2(CC(C3)C4)CC4CC3C2)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C35H37N11O2/c36-32-33(42-48-41-32)46-29(21-44-12-6-8-25-7-4-5-11-28(25)44)30(38-43-46)34(47)39-37-19-26-20-45(27-9-2-1-3-10-27)40-31(26)35-16-22-13-23(17-35)15-24(14-22)18-35/h1-5,7,9-11,19-20,22-24H,6,8,12-18,21H2,(H2,36,41)(H,39,47)
InChIKIRLWYSORDHKFII-UHFFFAOYSA-N
TotalMolweight643.754
Molweight643.754
MonoisotopicMass643.313169
CLogP4.8964
CLogS-5.897
H Acceptors13
H Donors2
TotalSurfaceArea478.49
Relative PSA0.28743
PolarSurfaceArea158.17
Druglikeness3.1954
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.39583
Fragments1
Non HAtoms48
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond8
Rings Closures9
Small Rings10
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms15
Symmetricatoms8
Amines1
Aromatic Amines1
Aromatic Nitrogens7
StereoCon

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