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MMsINC code: MMs03049581

Type: Ionized
Formula: C₂₂H₂₀Cl₂NO+

SMILES:

Clc1cccc(Cl)c1C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7122 kcal/mol

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

Topological Properties
Globularity: 0.0629239	Sterimol/B1: 4.30223	Sterimol/B2: 5.0188	Sterimol/B3: 5.12563
Sterimol/B4: 5.68206	Sterimol/L: 17.5367

Surface and Volume Properties
Accessible surface: 636.069	Positive charged surface: 345.408	Negative charged surface: 290.661	Volume: 363.75
Hydrophobic surface: 597.433	Hydrophilic surface: 38.636

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:

MMs03049580
PUBCHEM-ZINC03702673