MMsINC Database Search


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MMsINC code: MMs02008047

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NCCC1=Cc2c(NC1=O)c(ccc2C)C

InChI:

InChI=1/C21H19F3N2O2/c1-12-6-7-13(2)18-17(12)11-15(20(28)26-18)8-9-25-19(27)14-4-3-5-16(10-14)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2954 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -5.73811	SlogP: 4.78934	Reactive groups: 0

Topological Properties
Globularity: 0.0516956	Sterimol/B1: 2.18372	Sterimol/B2: 3.87044	Sterimol/B3: 4.41519
Sterimol/B4: 7.58565	Sterimol/L: 19.5967

Surface and Volume Properties
Accessible surface: 638.474	Positive charged surface: 318.413	Negative charged surface: 320.061	Volume: 343.625
Hydrophobic surface: 439.993	Hydrophilic surface: 198.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.