Molecule Type | heteromolecule |
Residue Name (RNME) | M1OE |
Formula | C21H17FN4 |
IUPAC InChI Key | MBSWXHBXEBTTMG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H17FN4/c22-16-10-12-17(13-11-16)24-21-25-19-9-5-4-8-18(19)20(26-21)23-14-15-6-2-1-3-7-15/h1-13,23-24H,14H2 |
IUPAC Name | N-(4-fluorophenyl)-N'-(phenylmethyl)quinazoline-2,4-diamine |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)N[C]1=[N]=[C](=c2c(=[N]=1)cccc2)NCc1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713717 |
ChEMBL ID | 585136 |
Visibility | Public |
Molecule Tags |
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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: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 3:32:06 (hh:mm:ss) |
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