MMsINC Database Search


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MMsINC code: MMs02002050

Type: Neutral
Formula: C₂₂H₁₈F₂N₃O₂+

SMILES:

Fc1cccc(F)c1C(=O)Nc1[n+]2c([nH]c1-c1ccc(OC)cc1)cc(cc2)C

InChI:

InChI=1/C22H17F2N3O2/c1-13-10-11-27-18(12-13)25-20(14-6-8-15(29-2)9-7-14)21(27)26-22(28)19-16(23)4-3-5-17(19)24/h3-12H,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.608 kcal/mol

Physical Properties
Molecular Weight: 394.401 g/mol	logS: -7.37359	SlogP: 4.26792	Reactive groups: 0

Topological Properties
Globularity: 0.0366432	Sterimol/B1: 2.99371	Sterimol/B2: 3.41419	Sterimol/B3: 4.78278
Sterimol/B4: 8.86999	Sterimol/L: 16.7184

Surface and Volume Properties
Accessible surface: 625.587	Positive charged surface: 385.708	Negative charged surface: 239.879	Volume: 357.625
Hydrophobic surface: 523.64	Hydrophilic surface: 101.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.