MMsINC Database Search


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MMsINC code: MMs00089882

Type: Neutral
Formula: C₂₀H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C20H14F3NO/c21-20(22,23)17-8-4-3-7-14(17)16-11-18(25)24-19-13-6-2-1-5-12(13)9-10-15(16)19/h1-10,16H,11H2,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0712 kcal/mol

Physical Properties
Molecular Weight: 341.332 g/mol	logS: -6.22965	SlogP: 5.6442	Reactive groups: 0

Topological Properties
Globularity: 0.191934	Sterimol/B1: 3.6652	Sterimol/B2: 4.22618	Sterimol/B3: 5.37229
Sterimol/B4: 5.39958	Sterimol/L: 13.7911

Surface and Volume Properties
Accessible surface: 517.889	Positive charged surface: 220.711	Negative charged surface: 286.107	Volume: 294.875
Hydrophobic surface: 385.8	Hydrophilic surface: 132.089

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

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.