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MMsINC code: MMs03042646

Type: Neutral
Formula: C₂₀H₂₂BrClN₂O

SMILES:

Brc1cc(Cl)cc2c1[nH]c(-c1ccccc1OCC)c2CCCCN

InChI:

InChI=1/C20H22BrClN2O/c1-2-25-18-9-4-3-8-15(18)19-14(7-5-6-10-23)16-11-13(22)12-17(21)20(16)24-19/h3-4,8-9,11-12,24H,2,5-7,10,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.929 kcal/mol

Physical Properties
Molecular Weight: 421.766 g/mol	logS: -6.40216	SlogP: 5.93087	Reactive groups: 0

Topological Properties
Globularity: 0.415856	Sterimol/B1: 2.17857	Sterimol/B2: 2.43993	Sterimol/B3: 8.74307
Sterimol/B4: 9.91928	Sterimol/L: 13.3137

Surface and Volume Properties
Accessible surface: 659.794	Positive charged surface: 362.581	Negative charged surface: 292.943	Volume: 369.875
Hydrophobic surface: 554.116	Hydrophilic surface: 105.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs03042647
PUBCHEM-ZINC03688457