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(8S)-6-[(Z)-(3-phenoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Formula:C27H22N4O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (8S)-6-[(Z)-(3-phenoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is a drug-like molecule.
MolName(8S)-6-[(Z)-(3-phenoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
MolecularFormulaC27H22N4O3
SmilesO=C(CN1/N=C\c2cc(Oc3ccccc3)ccc2)N(Cc2c(C3)c(cccc4)c4[nH]2)[C@@H]3C1=O
InChIInChI=1S/C27H22N4O3/c32-26-17-31(28-15-18-7-6-10-20(13-18)34-19-8-2-1-3-9-19)27(33)25-14-22-21-11-4-5-12-23(21)29-24(22)16-30(25)26/h1-13,15,25,29H,14,16-17H2/t25-/m0/s1
InChIKQPOLKXBOBXYNAW-VWLOTQADSA-N
TotalMolweight450.497
Molweight450.497
MonoisotopicMass450.169191
CLogP3.2101
CLogS-5.893
H Acceptors7
H Donors1
TotalSurfaceArea334.59
Relative PSA0.20527
PolarSurfaceArea78
Druglikeness7.4434
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.55882
Fragments1
Non HAtoms34
NonCHAtoms7
Electronegative Atoms7
StereoCenters1
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms5
Symmetricatoms2
Amides1
Aromatic Nitrogens1
StereoConthis enantiomer

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