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MMsINC code: MMs02166785

Type: Ionized
Formula: C₁₉H₂₀ClF₃N₃O+

SMILES:

Clc1cccc(F)c1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2F)CC1

InChI:

InChI=1/C19H19ClF3N3O/c20-15-2-1-3-16(22)14(15)11-26-8-6-13(7-9-26)24-19(27)25-18-5-4-12(21)10-17(18)23/h1-5,10,13H,6-9,11H2,(H2,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.32994 kcal/mol

Physical Properties
Molecular Weight: 398.836 g/mol	logS: -5.2412	SlogP: 3.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0660278	Sterimol/B1: 2.58897	Sterimol/B2: 3.17778	Sterimol/B3: 4.81499
Sterimol/B4: 6.25776	Sterimol/L: 19.28

Surface and Volume Properties
Accessible surface: 628.906	Positive charged surface: 348.822	Negative charged surface: 280.084	Volume: 347.625
Hydrophobic surface: 559.573	Hydrophilic surface: 69.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02166784
MAYBRIDGE-ZINC04324669