MMsINC Database Search


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MMsINC code: MMs00711224

Type: Ionized
Formula: C₁₃H₂₁BrNO+

SMILES:

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

InChI:

InChI=1/C13H20BrNO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2895 kcal/mol

Physical Properties
Molecular Weight: 287.221 g/mol	logS: -3.25534	SlogP: 2.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0589988	Sterimol/B1: 2.23707	Sterimol/B2: 2.37285	Sterimol/B3: 4.47444
Sterimol/B4: 6.39751	Sterimol/L: 16.668

Surface and Volume Properties
Accessible surface: 535.87	Positive charged surface: 327.459	Negative charged surface: 208.411	Volume: 268.5
Hydrophobic surface: 471.367	Hydrophilic surface: 64.503

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

search links for this molecule:

Parent related molecule:

MMs00711223
CHEMBRIDGE-ZINC02494416