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MMsINC code: MMs03066845

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₂+

SMILES:

Brc1cc2c([nH]c(-c3cc(OC)ccc3OC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H23BrN2O2/c1-24-14-7-9-19(25-2)17(12-14)20-15(5-3-4-10-22)16-11-13(21)6-8-18(16)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0712 kcal/mol

Physical Properties
Molecular Weight: 404.328 g/mol	logS: -5.36665	SlogP: 4.17917	Reactive groups: 0

Topological Properties
Globularity: 0.297289	Sterimol/B1: 2.50647	Sterimol/B2: 4.43061	Sterimol/B3: 8.04378
Sterimol/B4: 8.58476	Sterimol/L: 16.1614

Surface and Volume Properties
Accessible surface: 674.403	Positive charged surface: 468.164	Negative charged surface: 201.044	Volume: 364.25
Hydrophobic surface: 560.913	Hydrophilic surface: 113.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03066844
PUBCHEM-ZINC03741321