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MMsINC code: MMs00733627

Type: Ionized
Formula: C₁₆H₂₇BrNO+

SMILES:

Brc1ccc(OCCCCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C16H26BrNO/c1-3-18(4-2)13-7-5-6-8-14-19-16-11-9-15(17)10-12-16/h9-12H,3-8,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0168 kcal/mol

Physical Properties
Molecular Weight: 329.302 g/mol	logS: -3.86065	SlogP: 3.313	Reactive groups: 0

Topological Properties
Globularity: 0.0351643	Sterimol/B1: 2.12494	Sterimol/B2: 2.31704	Sterimol/B3: 4.73718
Sterimol/B4: 6.2494	Sterimol/L: 20.1308

Surface and Volume Properties
Accessible surface: 628.926	Positive charged surface: 411.819	Negative charged surface: 217.107	Volume: 322.5
Hydrophobic surface: 565.436	Hydrophilic surface: 63.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00733626
CHEMBRIDGE-ZINC02880615