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MMsINC code: MMs01595990

Type: Ionized
Formula: C₁₈H₁₉ClF₂N₃O+

SMILES:

Clc1cc(NC(=O)c2ccc(F)cc2F)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C18H18ClF2N3O/c1-23-6-8-24(9-7-23)17-5-2-12(19)10-16(17)22-18(25)14-4-3-13(20)11-15(14)21/h2-5,10-11H,6-9H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.972 kcal/mol

Physical Properties
Molecular Weight: 366.819 g/mol	logS: -4.62887	SlogP: 2.2052	Reactive groups: 0

Topological Properties
Globularity: 0.147871	Sterimol/B1: 2.24002	Sterimol/B2: 3.52005	Sterimol/B3: 3.7864
Sterimol/B4: 11.297	Sterimol/L: 14.2954

Surface and Volume Properties
Accessible surface: 579.371	Positive charged surface: 340.515	Negative charged surface: 238.856	Volume: 331.25
Hydrophobic surface: 496.649	Hydrophilic surface: 82.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01595989
ENAMINE-ZINC05200844