MMsINC Database Search


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MMsINC code: MMs00119518

Type: Neutral
Formula: C₁₃H₁₇BrN+

SMILES:

BrCC[N+](CC#Cc1ccccc1)(C)C

InChI:

InChI=1/C13H17BrN/c1-15(2,12-10-14)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0903 kcal/mol

Physical Properties
Molecular Weight: 267.19 g/mol	logS: -3.14772	SlogP: 2.50941	Reactive groups: 1

Topological Properties
Globularity: 0.0570048	Sterimol/B1: 2.37548	Sterimol/B2: 3.39321	Sterimol/B3: 4.3682
Sterimol/B4: 4.77364	Sterimol/L: 16.3127

Surface and Volume Properties
Accessible surface: 481.001	Positive charged surface: 274.197	Negative charged surface: 206.804	Volume: 245.5
Hydrophobic surface: 332.356	Hydrophilic surface: 148.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.