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[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] adamantane-1-carboxylate

Formula:C33H35N9O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] adamantane-1-carboxylate is not a drug-like molecule.
MolName[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] adamantane-1-carboxylate
MolecularFormulaC33H35N9O4
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2OC(C2(CC(C3)C4)CC4CC3C2)=O)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C33H35N9O4/c34-29-30(39-46-38-29)42-27(19-41-11-3-5-24-4-1-2-6-26(24)41)28(36-40-42)31(43)37-35-18-20-7-9-25(10-8-20)45-32(44)33-15-21-12-22(16-33)14-23(13-21)17-33/h1-2,4,6-10,18,21-23H,3,5,11-17,19H2,(H2,34,38)(H,37,43)
InChIKGVPRJZUCRCOYKH-UHFFFAOYSA-N
TotalMolweight621.7
Molweight621.7
MonoisotopicMass621.281201
CLogP5.4271
CLogS-5.885
H Acceptors13
H Donors2
TotalSurfaceArea458.52
Relative PSA0.31128
PolarSurfaceArea166.65
Druglikeness2.8217
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.47826
Fragments1
Non HAtoms46
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures8
Small Rings9
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms16
Symmetricatoms8
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

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