MMsINC Database Search


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MMsINC code: MMs02735398

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)N(Cc1occc1)CCc1ccccc1

InChI:

InChI=1/C21H19F3N2O2/c22-21(23,24)18-10-4-5-11-19(18)25-20(27)26(15-17-9-6-14-28-17)13-12-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6323 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -5.72759	SlogP: 6.15307	Reactive groups: 0

Topological Properties
Globularity: 0.107104	Sterimol/B1: 3.39024	Sterimol/B2: 3.76548	Sterimol/B3: 4.58358
Sterimol/B4: 8.18883	Sterimol/L: 16.4788

Surface and Volume Properties
Accessible surface: 628.284	Positive charged surface: 294.77	Negative charged surface: 333.514	Volume: 349.625
Hydrophobic surface: 513.768	Hydrophilic surface: 114.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.