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MMsINC code: MMs03042027

Type: Ionized
Formula: C₂₀H₂₃ClFN₂O+

SMILES:

Clc1cc(F)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C20H22ClFN2O/c1-2-25-14-7-9-19-17(12-14)15(5-3-4-10-23)20(24-19)16-8-6-13(22)11-18(16)21/h6-9,11-12,24H,2-5,10,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0893 kcal/mol

Physical Properties
Molecular Weight: 361.868 g/mol	logS: -5.58236	SlogP: 4.59067	Reactive groups: 0

Topological Properties
Globularity: 0.072959	Sterimol/B1: 3.82883	Sterimol/B2: 4.5965	Sterimol/B3: 5.69416
Sterimol/B4: 6.31984	Sterimol/L: 17.091

Surface and Volume Properties
Accessible surface: 656.229	Positive charged surface: 429.344	Negative charged surface: 221.751	Volume: 350.75
Hydrophobic surface: 525.799	Hydrophilic surface: 130.43

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

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Parent related molecule:

MMs03042026
PUBCHEM-ZINC03687391