MMsINC Database Search


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MMsINC code: MMs01393448

Type: Neutral
Formula: C₂₀H₂₀F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H20F3NO/c1-15(2)24(14-17-7-4-3-5-8-17)19(25)12-11-16-9-6-10-18(13-16)20(21,22)23/h3-13,15H,14H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.304 kcal/mol

Physical Properties
Molecular Weight: 347.38 g/mol	logS: -5.40971	SlogP: 5.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0928925	Sterimol/B1: 2.32697	Sterimol/B2: 3.03186	Sterimol/B3: 4.53379
Sterimol/B4: 8.10871	Sterimol/L: 16.3837

Surface and Volume Properties
Accessible surface: 580.051	Positive charged surface: 280.097	Negative charged surface: 299.954	Volume: 325.75
Hydrophobic surface: 410.76	Hydrophilic surface: 169.291

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

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Ions/Tautomers related molecules: no related molecules available.