MMsINC Database Search


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MMsINC code: MMs00711184

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1ccccc1OCCCCC[NH+]1CCCC1

InChI:

InChI=1/C15H22BrNO/c16-14-8-2-3-9-15(14)18-13-7-1-4-10-17-11-5-6-12-17/h2-3,8-9H,1,4-7,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9598 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -3.55684	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.0266691	Sterimol/B1: 2.50383	Sterimol/B2: 2.9634	Sterimol/B3: 3.51525
Sterimol/B4: 6.57217	Sterimol/L: 18.6559

Surface and Volume Properties
Accessible surface: 571.221	Positive charged surface: 390.136	Negative charged surface: 181.085	Volume: 293.25
Hydrophobic surface: 543.96	Hydrophilic surface: 27.261

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:

MMs00711183
CHEMBRIDGE-ZINC02494281