C18H18N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZLQV
FormulaC18H18N5
IUPAC InChI Key
DIAXPGVFEMQLDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N5/c1-13-11-17(14-7-9-19-10-8-14)22-18(20-13)21-15-5-4-6-16(12-15)23(2)3/h4-10,12,21H,11H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=[C](=[N]=C(C1)c1ccncc1)Nc1cccc(c1)N(C)C
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1402212
ChEMBL ID 92000
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:28:50 (hh:mm:ss)

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