MMsINC Database Search


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MMsINC code: MMs01724845

Type: Neutral
Formula: C₁₁H₁₇BrN+

SMILES:

Brc1ccccc1C[N+](CC)(C)C

InChI:

InChI=1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7341 kcal/mol

Physical Properties
Molecular Weight: 243.168 g/mol	logS: -2.54355	SlogP: 3.3118	Reactive groups: 0

Topological Properties
Globularity: 0.138801	Sterimol/B1: 2.53372	Sterimol/B2: 3.5819	Sterimol/B3: 3.7736
Sterimol/B4: 5.03271	Sterimol/L: 12.2841

Surface and Volume Properties
Accessible surface: 396.843	Positive charged surface: 245.883	Negative charged surface: 150.96	Volume: 214.75
Hydrophobic surface: 339.247	Hydrophilic surface: 57.596

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.