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13-(2-phenylethyl)-17-[(Z)-pyridin-4-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:C26H19N7O Mutagenic:high Tumorigenic:none Reproductive Effective:none 13-(2-phenylethyl)-17-[(Z)-pyridin-4-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)-pyridin-4-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
MolecularFormulaC26H19N7O
SmilesO=C1N(CCc2ccccc2)C=Nc2c1c1nc3ccccc3nc1n2/N=C\c1ccncc1
InChIInChI=1S/C26H19N7O/c34-26-22-23-25(31-21-9-5-4-8-20(21)30-23)33(29-16-19-10-13-27-14-11-19)24(22)28-17-32(26)15-12-18-6-2-1-3-7-18/h1-11,13-14,16-17H,12,15H2
InChIKFWBIMVDJFVOWRE-UHFFFAOYSA-N
TotalMolweight445.485
Molweight445.485
MonoisotopicMass445.165108
CLogP3.6938
CLogS-7.822
H Acceptors8
TotalSurfaceArea339.05
Relative PSA0.23415
PolarSurfaceArea88.63
Druglikeness6.9533
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms25
Sp3Atoms2
Symmetricatoms4
Amides1
Aromatic Nitrogens4
StereoCon

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