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MMsINC code: MMs00640017

Type: Ionized
Formula: C₁₉H₂₂ClFN₃O+

SMILES:

Clc1cccc(NC(=O)c2cc(F)ccc2)c1N1CC[NH+](CC1)CC

InChI:

InChI=1/C19H21ClFN3O/c1-2-23-9-11-24(12-10-23)18-16(20)7-4-8-17(18)22-19(25)14-5-3-6-15(21)13-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.136 kcal/mol

Physical Properties
Molecular Weight: 362.856 g/mol	logS: -4.6611	SlogP: 2.4562	Reactive groups: 0

Topological Properties
Globularity: 0.135427	Sterimol/B1: 2.69557	Sterimol/B2: 4.52607	Sterimol/B3: 6.39671
Sterimol/B4: 7.95922	Sterimol/L: 13.0343

Surface and Volume Properties
Accessible surface: 586.151	Positive charged surface: 350.766	Negative charged surface: 235.385	Volume: 346.5
Hydrophobic surface: 497.87	Hydrophilic surface: 88.281

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:

MMs00640016
CHEMBRIDGE-ZINC00680112