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N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinyl]ethyl]benzamide

Formula:C31H30N8O3 Mutagenic:high Tumorigenic:high Reproductive Effective:high N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinyl]ethyl]benzamide is not a drug-like molecule.
MolNameN-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinyl]ethyl]benzamide
MolecularFormulaC31H30N8O3
SmilesO=C(C(C(c1c2cccc1)=NNC2=O)NC(c1ccccc1)=O)N/N=C(\C(C1)(C2)CN3CN2CN1C3)/c1ccccc1
InChIInChI=1S/C31H30N8O3/c40-28(22-11-5-2-6-12-22)32-26(25-23-13-7-8-14-24(23)29(41)35-33-25)30(42)36-34-27(21-9-3-1-4-10-21)31-15-37-18-38(16-31)20-39(17-31)19-37/h1-14,26H,15-20H2,(H,32,40)(H,35,41)(H,36,42)/t26-/m1/s1
InChIKHWGFCSWUYVABEH-AREMUKBSSA-N
TotalMolweight562.632
Molweight562.632
MonoisotopicMass562.244087
CLogP2.8888
CLogS-6.238
H Acceptors11
H Donors3
TotalSurfaceArea408.72
Relative PSA0.26221
PolarSurfaceArea121.74
Druglikeness7.9103
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantlow
Nasty Functionsacyl-hydrazone
Shape Index0.35714
Fragments1
Non HAtoms42
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond7
Rings Closures7
Small Rings8
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms11
Symmetricatoms10
Amides1
BasicNitrogens3
StereoConracemate

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