C18H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OWBS
FormulaC18H20N4O
IUPAC InChI Key
JHKRDZRBXUPNFP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N4O/c1-12-7-8-14(11-13(12)2)20-18-21-16-6-4-3-5-15(16)17(22-18)19-9-10-23/h3-8,11,19-20,23H,9-10H2,1-2H3
IUPAC Name
2-[[2-[(3,4-dimethylphenyl)amino]quinazolin-4-yl]amino]ethanol
Common Name
Canonical SMILES (Daylight)
OCCN[C]1=[N]=[C](=[N]=c2c=1cccc2)Nc1ccc(c(c1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713828
ChEMBL ID 602413
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 Time2:42:18 (hh:mm:ss)

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