MMsINC Database Search


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MMsINC code: MMs01448077

Type: Neutral
Formula: C₂₂H₁₈F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H18F3NO/c1-15(16-7-3-2-4-8-16)26-21(27)20-10-6-5-9-19(20)17-11-13-18(14-12-17)22(23,24)25/h2-15H,1H3,(H,26,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.875 kcal/mol

Physical Properties
Molecular Weight: 369.386 g/mol	logS: -7.10905	SlogP: 6.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0789195	Sterimol/B1: 2.1881	Sterimol/B2: 3.87343	Sterimol/B3: 5.1901
Sterimol/B4: 8.26423	Sterimol/L: 16.6256

Surface and Volume Properties
Accessible surface: 613.356	Positive charged surface: 290.125	Negative charged surface: 319.768	Volume: 340.75
Hydrophobic surface: 472.848	Hydrophilic surface: 140.508

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.