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MMsINC code: MMs00719379

Type: Ionized
Formula: C₁₂H₁₉BrNO+

SMILES:

Brc1cc(OCCCC[NH+](C)C)ccc1

InChI:

InChI=1/C12H18BrNO/c1-14(2)8-3-4-9-15-12-7-5-6-11(13)10-12/h5-7,10H,3-4,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0135 kcal/mol

Physical Properties
Molecular Weight: 273.194 g/mol	logS: -2.80269	SlogP: 1.7526	Reactive groups: 0

Topological Properties
Globularity: 0.0295539	Sterimol/B1: 2.32789	Sterimol/B2: 3.24214	Sterimol/B3: 3.77408
Sterimol/B4: 5.89534	Sterimol/L: 16.1341

Surface and Volume Properties
Accessible surface: 512.278	Positive charged surface: 344.661	Negative charged surface: 167.616	Volume: 251.75
Hydrophobic surface: 448.136	Hydrophilic surface: 64.142

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:

MMs00719378
CHEMBRIDGE-ZINC02822608