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MMsINC code: MMs01672428

Type: Ionized
Formula: C₂₀H₁₈ClF₃N₃O+

SMILES:

Clc1nc2cc(ccc2cc1C[NH+](CC(=O)Nc1ccc(F)c(F)c1F)C)C

InChI:

InChI=1/C20H17ClF3N3O/c1-11-3-4-12-8-13(20(21)26-16(12)7-11)9-27(2)10-17(28)25-15-6-5-14(22)18(23)19(15)24/h3-8H,9-10H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.807 kcal/mol

Physical Properties
Molecular Weight: 408.831 g/mol	logS: -6.22132	SlogP: 3.53372	Reactive groups: 0

Topological Properties
Globularity: 0.0276644	Sterimol/B1: 2.89169	Sterimol/B2: 3.24092	Sterimol/B3: 4.39501
Sterimol/B4: 5.17007	Sterimol/L: 20.7407

Surface and Volume Properties
Accessible surface: 647.398	Positive charged surface: 345.066	Negative charged surface: 296.845	Volume: 354.875
Hydrophobic surface: 561.459	Hydrophilic surface: 85.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01672427
ENAMINE-ZINC06552608