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MMsINC code: MMs00821886

Type: Ionized
Formula: C₁₄H₂₃BrNO₂+

SMILES:

Brc1ccccc1OCCOCC[NH+](CC)CC

InChI:

InChI=1/C14H22BrNO2/c1-3-16(4-2)9-10-17-11-12-18-14-8-6-5-7-13(14)15/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7108 kcal/mol

Physical Properties
Molecular Weight: 317.247 g/mol	logS: -3.19621	SlogP: 1.7692	Reactive groups: 0

Topological Properties
Globularity: 0.1046	Sterimol/B1: 2.46898	Sterimol/B2: 4.60253	Sterimol/B3: 5.33253
Sterimol/B4: 5.33613	Sterimol/L: 14.0719

Surface and Volume Properties
Accessible surface: 515.388	Positive charged surface: 359.42	Negative charged surface: 155.968	Volume: 294.5
Hydrophobic surface: 457.672	Hydrophilic surface: 57.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00821885
CHEMBRIDGE-ZINC04989595