MMsINC Database Search


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MMsINC code: MMs02928263

Type: Neutral
Formula: C₂₀H₂₂F₃NO₂

SMILES:

FC(F)(F)COCc1cc(ccc1)C(=O)NC(CC)c1ccc(cc1)C

InChI:

InChI=1/C20H22F3NO2/c1-3-18(16-9-7-14(2)8-10-16)24-19(25)17-6-4-5-15(11-17)12-26-13-20(21,22)23/h4-11,18H,3,12-13H2,1-2H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4403 kcal/mol

Physical Properties
Molecular Weight: 365.395 g/mol	logS: -5.501	SlogP: 5.73682	Reactive groups: 0

Topological Properties
Globularity: 0.0873152	Sterimol/B1: 2.35283	Sterimol/B2: 3.64352	Sterimol/B3: 5.17476
Sterimol/B4: 8.04324	Sterimol/L: 19.2153

Surface and Volume Properties
Accessible surface: 651.958	Positive charged surface: 347.294	Negative charged surface: 304.664	Volume: 342.125
Hydrophobic surface: 484.675	Hydrophilic surface: 167.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.