C20H22N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BMR4
FormulaC20H22N4O
IUPAC InChI Key
GWCYIUZVASJHGI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-15(7-13)22-12(2)23-19(14)21/h5-7,10H,8-9,21H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC(C)(C)Cc2c1c(C)cn2C1=CC=C2[C](=C1)=[N]=[C](=[N]=C2N)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016799
ChEMBL ID 2011845
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:38:05 (hh:mm:ss)

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