MMsINC Database Search


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MMsINC code: MMs03042684

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C20H19F3N2O2/c21-20(22,23)14-5-3-4-12(10-14)18-15(6-1-2-9-24)16-11-13(19(26)27)7-8-17(16)25-18/h3-5,7-8,10-11,25H,1-2,6,9,24H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.969 kcal/mol

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

Topological Properties
Globularity: 0.105283	Sterimol/B1: 2.34914	Sterimol/B2: 4.41989	Sterimol/B3: 5.58138
Sterimol/B4: 8.36467	Sterimol/L: 16.271

Surface and Volume Properties
Accessible surface: 623.297	Positive charged surface: 338.582	Negative charged surface: 279.76	Volume: 336.75
Hydrophobic surface: 334.246	Hydrophilic surface: 289.051

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.