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MMsINC code: MMs03056786

Type: Ionized
Formula: C₂₂H₂₀Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2

InChI:

InChI=1/C22H19Cl2NO/c23-17-6-8-20(21(24)13-17)22-19-9-7-18(12-16(19)10-11-25-22)26-14-15-4-2-1-3-5-15/h1-9,12-13,22,25H,10-11,14H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2384 kcal/mol

Physical Properties
Molecular Weight: 385.314 g/mol	logS: -6.33962	SlogP: 5.14317	Reactive groups: 0

Topological Properties
Globularity: 0.0563664	Sterimol/B1: 3.4733	Sterimol/B2: 4.79682	Sterimol/B3: 5.62686
Sterimol/B4: 5.93302	Sterimol/L: 18.4946

Surface and Volume Properties
Accessible surface: 655.788	Positive charged surface: 345.905	Negative charged surface: 309.883	Volume: 363.75
Hydrophobic surface: 614.38	Hydrophilic surface: 41.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03056785
PUBCHEM-ZINC03722681