MMsINC Database Search


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MMsINC code: MMs00245666

Type: Neutral
Formula: C₂₀H₂₃F₃N₂O₂

SMILES:

FC(F)(F)C(=O)N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)C1CCCCC1

InChI:

InChI=1/C20H23F3N2O2/c1-12-8-13(2)17-14(9-12)10-15(18(26)24-17)11-25(19(27)20(21,22)23)16-6-4-3-5-7-16/h8-10,16H,3-7,11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.533 kcal/mol

Physical Properties
Molecular Weight: 380.41 g/mol	logS: -5.47988	SlogP: 4.78244	Reactive groups: 0

Topological Properties
Globularity: 0.0903253	Sterimol/B1: 2.63582	Sterimol/B2: 4.74634	Sterimol/B3: 5.01987
Sterimol/B4: 6.24826	Sterimol/L: 16.034

Surface and Volume Properties
Accessible surface: 581.349	Positive charged surface: 346.665	Negative charged surface: 234.684	Volume: 342.375
Hydrophobic surface: 436.12	Hydrophilic surface: 145.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.