MMsINC Database Search


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MMsINC code: MMs03042686

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C20H19F3N2O2/c21-20(22,23)16-7-2-1-6-14(16)18-13(5-3-4-10-24)15-11-12(19(26)27)8-9-17(15)25-18/h1-2,6-9,11,25H,3-5,10,24H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3907 kcal/mol

Physical Properties
Molecular Weight: 376.378 g/mol	logS: -5.22584	SlogP: 5.14477	Reactive groups: 0

Topological Properties
Globularity: 0.108864	Sterimol/B1: 2.16307	Sterimol/B2: 4.38025	Sterimol/B3: 5.02334
Sterimol/B4: 8.66995	Sterimol/L: 15.3468

Surface and Volume Properties
Accessible surface: 602.119	Positive charged surface: 343.086	Negative charged surface: 255.876	Volume: 338.125
Hydrophobic surface: 343.69	Hydrophilic surface: 258.429

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.