C19H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P23T
FormulaC19H19N3O
IUPAC InChI Key
LBQIKKFEBKJIES-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N3O/c1-13-8-7-11-18(14(13)2)21-19(23)17-12-20-22(15(17)3)16-9-5-4-6-10-16/h4-12H,1-3H3,(H,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cnn(c1C)c1ccccc1)Nc1cccc(c1C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572431
ChEMBL ID 1306126
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:42:24 (hh:mm:ss)

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