MMsINC Database Search


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MMsINC code: MMs02153276

Type: Neutral
Formula: C₁₉H₁₄ClF₃N₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1C(F)(F)F

InChI:

InChI=1/C19H14ClF3N2O/c20-12-7-5-11(6-8-12)18(26)25-10-9-14-13-3-1-2-4-15(13)24-16(14)17(25)19(21,22)23/h1-8,17,24H,9-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.454 kcal/mol

Physical Properties
Molecular Weight: 378.781 g/mol	logS: -5.63689	SlogP: 5.63857	Reactive groups: 0

Topological Properties
Globularity: 0.145946	Sterimol/B1: 3.09096	Sterimol/B2: 4.57893	Sterimol/B3: 5.15426
Sterimol/B4: 5.46486	Sterimol/L: 15.7265

Surface and Volume Properties
Accessible surface: 556.22	Positive charged surface: 240.761	Negative charged surface: 310.173	Volume: 310.875
Hydrophobic surface: 430.478	Hydrophilic surface: 125.742

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.