MMsINC Database Search


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MMsINC code: MMs00771836

Type: Tautomer
Formula: C₂₂H₁₈FNO

SMILES:

Fc1ccc(cc1)CN\C=C/C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18FNO/c23-21-12-6-17(7-13-21)16-24-15-14-22(25)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-15,24H,16H2/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.631 kcal/mol

Physical Properties
Molecular Weight: 331.39 g/mol	logS: -6.21856	SlogP: 5.2453	Reactive groups: 1

Topological Properties
Globularity: 0.0248504	Sterimol/B1: 3.67758	Sterimol/B2: 3.76687	Sterimol/B3: 3.98354
Sterimol/B4: 5.65835	Sterimol/L: 19.2767

Surface and Volume Properties
Accessible surface: 615.819	Positive charged surface: 305.103	Negative charged surface: 298.864	Volume: 325.875
Hydrophobic surface: 580.384	Hydrophilic surface: 35.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00771835
CHEMBRIDGE-ZINC04565783