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13-(2-phenylethyl)-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

Formula:C25H18N6OS Mutagenic:high Tumorigenic:none Reproductive Effective:none 13-(2-phenylethyl)-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is a drug-like molecule.
MolName13-(2-phenylethyl)-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
MolecularFormulaC25H18N6OS
SmilesO=C1N(CCc2ccccc2)C=Nc2c1c1nc3ccccc3nc1n2/N=C\c1cccs1
InChIInChI=1S/C25H18N6OS/c32-25-21-22-24(29-20-11-5-4-10-19(20)28-22)31(27-15-18-9-6-14-33-18)23(21)26-16-30(25)13-12-17-7-2-1-3-8-17/h1-11,14-16H,12-13H2
InChIKFXPJKWNTFRVYOH-UHFFFAOYSA-N
TotalMolweight450.525
Molweight450.525
MonoisotopicMass450.126279
CLogP4.5613
CLogS-8.627
H Acceptors7
TotalSurfaceArea336.23
Relative PSA0.26405
PolarSurfaceArea103.98
Druglikeness8.216
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.48485
Fragments1
Non HAtoms33
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms24
Sp3Atoms2
Symmetricatoms2
Amides1
Aromatic Nitrogens3
StereoCon

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