MMsINC Database Search


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MMsINC code: MMs02153277

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.084 kcal/mol

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

Topological Properties
Globularity: 0.165599	Sterimol/B1: 3.12373	Sterimol/B2: 4.67044	Sterimol/B3: 5.29512
Sterimol/B4: 5.53799	Sterimol/L: 15.4208

Surface and Volume Properties
Accessible surface: 552.884	Positive charged surface: 239.859	Negative charged surface: 307.66	Volume: 312.875
Hydrophobic surface: 427.018	Hydrophilic surface: 125.866

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.