MMsINC Database Search


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MMsINC code: MMs03134409

Type: Neutral
Formula: C₂₀H₁₈F₃NO₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CCOc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C20H18F3NO2/c1-13-7-8-14(2)18(11-13)26-10-9-24-12-16(19(25)20(21,22)23)15-5-3-4-6-17(15)24/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4064 kcal/mol

Physical Properties
Molecular Weight: 361.363 g/mol	logS: -5.4358	SlogP: 5.76844	Reactive groups: 0

Topological Properties
Globularity: 0.184638	Sterimol/B1: 1.97748	Sterimol/B2: 5.38314	Sterimol/B3: 5.64207
Sterimol/B4: 7.7055	Sterimol/L: 15.2859

Surface and Volume Properties
Accessible surface: 612.792	Positive charged surface: 303.653	Negative charged surface: 303.478	Volume: 328.125
Hydrophobic surface: 470.502	Hydrophilic surface: 142.29

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.