MMsINC Database Search


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MMsINC code: MMs02941152

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H17F3N2O2/c22-21(23,24)18-8-4-5-9-19(18)26-20(27)25-16-10-12-17(13-11-16)28-14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7158 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -6.12688	SlogP: 6.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0274645	Sterimol/B1: 3.43325	Sterimol/B2: 3.4667	Sterimol/B3: 4.06716
Sterimol/B4: 5.17585	Sterimol/L: 20.5807

Surface and Volume Properties
Accessible surface: 650.523	Positive charged surface: 316.575	Negative charged surface: 333.948	Volume: 342.75
Hydrophobic surface: 499.492	Hydrophilic surface: 151.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.