MMsINC Database Search


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MMsINC code: MMs00670239

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C19H18ClF3N2O2/c20-15-4-1-13(2-5-15)11-18(26)24-16-12-14(19(21,22)23)3-6-17(16)25-7-9-27-10-8-25/h1-6,12H,7-11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.986 kcal/mol

Physical Properties
Molecular Weight: 398.812 g/mol	logS: -5.42607	SlogP: 4.68807	Reactive groups: 0

Topological Properties
Globularity: 0.0952716	Sterimol/B1: 2.45025	Sterimol/B2: 4.28648	Sterimol/B3: 4.91484
Sterimol/B4: 7.36167	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 629.004	Positive charged surface: 337.193	Negative charged surface: 291.812	Volume: 339.875
Hydrophobic surface: 476.695	Hydrophilic surface: 152.309

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

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Ions/Tautomers related molecules: no related molecules available.