MMsINC Database Search


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MMsINC code: MMs00288168

Type: Neutral
Formula: C₁₃H₁₉BrN+

SMILES:

BrC\C=C\C[N+](Cc1ccccc1)(C)C

InChI:

InChI=1/C13H19BrN/c1-15(2,11-7-6-10-14)12-13-8-4-3-5-9-13/h3-9H,10-12H2,1-2H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4664 kcal/mol

Physical Properties
Molecular Weight: 269.206 g/mol	logS: -2.7253	SlogP: 3.4805	Reactive groups: 1

Topological Properties
Globularity: 0.109564	Sterimol/B1: 3.222	Sterimol/B2: 3.26983	Sterimol/B3: 3.84638
Sterimol/B4: 4.81697	Sterimol/L: 14.2142

Surface and Volume Properties
Accessible surface: 470.959	Positive charged surface: 289.019	Negative charged surface: 181.939	Volume: 248.875
Hydrophobic surface: 316.619	Hydrophilic surface: 154.34

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.