MMsINC Database Search


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MMsINC code: MMs03004988

Type: Neutral
Formula: C₁₃H₁₉BrN+

SMILES:

BrCC[N+](C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C13H19BrN/c1-15(2,12-10-14)11-6-9-13-7-4-3-5-8-13/h3-9H,10-12H2,1-2H3/q+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8069 kcal/mol

Physical Properties
Molecular Weight: 269.206 g/mol	logS: -2.7253	SlogP: 3.1711	Reactive groups: 1

Topological Properties
Globularity: 0.0683796	Sterimol/B1: 2.52784	Sterimol/B2: 3.27766	Sterimol/B3: 3.71566
Sterimol/B4: 5.30699	Sterimol/L: 16.0212

Surface and Volume Properties
Accessible surface: 476.43	Positive charged surface: 278.699	Negative charged surface: 197.731	Volume: 251.25
Hydrophobic surface: 335.891	Hydrophilic surface: 140.539

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.