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2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

Formula:C31H36N4O Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is not a drug-like molecule.
MolName2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
MolecularFormulaC31H36N4O
SmilesO=C(CN1[C@@H](CCC2)c3c2c(cc(C2CCCCC2)cc2)c2n3CC1)N/N=C\C=C\c1ccccc1
InChIInChI=1S/C31H36N4O/c36-30(33-32-18-8-11-23-9-3-1-4-10-23)22-34-19-20-35-28-17-16-25(24-12-5-2-6-13-24)21-27(28)26-14-7-15-29(34)31(26)35/h1,3-4,8-11,16-18,21,24,29H,2,5-7,12-15,19-20,22H2,(H,33,36)/t29-/m0/s1
InChIKLOCLHXKYHXMWRG-LJAQVGFWSA-N
TotalMolweight480.654
Molweight480.654
MonoisotopicMass480.288911
CLogP6.611
CLogS-5.779
H Acceptors5
H Donors1
TotalSurfaceArea383.45
Relative PSA0.12108
PolarSurfaceArea49.63
Druglikeness2.0568
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.61111
Fragments1
Non HAtoms36
NonCHAtoms5
Electronegative Atoms5
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms14
Symmetricatoms4
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
StereoConthis enantiomer

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