MMsINC Database Search


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MMsINC code: MMs02007986

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NCCC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C20H17F3N2O2/c1-12-6-7-13-11-14(18(26)25-17(13)10-12)8-9-24-19(27)15-4-2-3-5-16(15)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4715 kcal/mol

Physical Properties
Molecular Weight: 374.362 g/mol	logS: -5.57764	SlogP: 4.48092	Reactive groups: 0

Topological Properties
Globularity: 0.0503821	Sterimol/B1: 3.9203	Sterimol/B2: 4.10443	Sterimol/B3: 4.45371
Sterimol/B4: 5.02854	Sterimol/L: 19.6366

Surface and Volume Properties
Accessible surface: 608.429	Positive charged surface: 313.638	Negative charged surface: 294.791	Volume: 327.625
Hydrophobic surface: 430.706	Hydrophilic surface: 177.723

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.