MMsINC Database Search


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MMsINC code: MMs01087082

Type: Neutral
Formula: C₂₀H₁₈F₆N₂O₂

SMILES:

FC(F)(F)C(=O)N(Cc1ccccc1)CCN(Cc1ccccc1)C(=O)C(F)(F)F

InChI:

InChI=1/C20H18F6N2O2/c21-19(22,23)17(29)27(13-15-7-3-1-4-8-15)11-12-28(18(30)20(24,25)26)14-16-9-5-2-6-10-16/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.092 kcal/mol

Physical Properties
Molecular Weight: 432.364 g/mol	logS: -5.42548	SlogP: 5.5412	Reactive groups: 0

Topological Properties
Globularity: 0.152634	Sterimol/B1: 2.43169	Sterimol/B2: 2.90721	Sterimol/B3: 5.65118
Sterimol/B4: 7.92458	Sterimol/L: 16.2015

Surface and Volume Properties
Accessible surface: 605.128	Positive charged surface: 255.008	Negative charged surface: 350.12	Volume: 354.375
Hydrophobic surface: 379.41	Hydrophilic surface: 225.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.