MMsINC Database Search


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MMsINC code: MMs00753398

Type: Ionized
Formula: C₁₂H₁₉BrNO₂+

SMILES:

Brc1ccc(OCCOCC[NH+](C)C)cc1

InChI:

InChI=1/C12H18BrNO2/c1-14(2)7-8-15-9-10-16-12-5-3-11(13)4-6-12/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)=46.921 kcal/mol

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

Topological Properties
Globularity: 0.112809	Sterimol/B1: 2.31507	Sterimol/B2: 3.93982	Sterimol/B3: 4.74898
Sterimol/B4: 5.11889	Sterimol/L: 15.5182

Surface and Volume Properties
Accessible surface: 526.415	Positive charged surface: 367.727	Negative charged surface: 158.688	Volume: 259.875
Hydrophobic surface: 468.295	Hydrophilic surface: 58.12

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

search links for this molecule:

Parent related molecule:

MMs00753397
CHEMBRIDGE-ZINC03461711