MMsINC Database Search


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MMsINC code: MMs02153283

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O

SMILES:

FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C

InChI:

InChI=1/C20H17F3N2O/c1-12-6-2-3-7-13(12)19(26)25-11-10-15-14-8-4-5-9-16(14)24-17(15)18(25)20(21,22)23/h2-9,18,24H,10-11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.14 kcal/mol

Physical Properties
Molecular Weight: 358.363 g/mol	logS: -5.37652	SlogP: 5.29359	Reactive groups: 0

Topological Properties
Globularity: 0.146596	Sterimol/B1: 2.1114	Sterimol/B2: 3.72926	Sterimol/B3: 6.05159
Sterimol/B4: 6.53825	Sterimol/L: 15.855

Surface and Volume Properties
Accessible surface: 550.659	Positive charged surface: 278.638	Negative charged surface: 266.866	Volume: 316.125
Hydrophobic surface: 430.104	Hydrophilic surface: 120.555

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.