MMsINC Database Search


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MMsINC code: MMs00720755

Type: Ionized
Formula: C₁₂H₁₉BrNO₂+

SMILES:

Brc1ccccc1OCCOCC[NH+](C)C

InChI:

InChI=1/C12H18BrNO2/c1-14(2)7-8-15-9-10-16-12-6-4-3-5-11(12)13/h3-6H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2971 kcal/mol

Physical Properties
Molecular Weight: 289.193 g/mol	logS: -2.54179	SlogP: 0.989	Reactive groups: 0

Topological Properties
Globularity: 0.0769611	Sterimol/B1: 2.02777	Sterimol/B2: 3.79747	Sterimol/B3: 4.77866
Sterimol/B4: 5.22206	Sterimol/L: 13.3435

Surface and Volume Properties
Accessible surface: 471.512	Positive charged surface: 350.53	Negative charged surface: 120.982	Volume: 258.375
Hydrophobic surface: 423.365	Hydrophilic surface: 48.147

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:

MMs00720754
CHEMBRIDGE-ZINC02825151