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MMsINC code: MMs03237355

Type: Ionized
Formula: C₁₂H₁₉BrN+

SMILES:

BrC(C[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C12H18BrN/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6036 kcal/mol

Physical Properties
Molecular Weight: 257.195 g/mol	logS: -2.97989	SlogP: 2.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0830419	Sterimol/B1: 2.2101	Sterimol/B2: 2.50302	Sterimol/B3: 5.55255
Sterimol/B4: 5.78904	Sterimol/L: 13.4897

Surface and Volume Properties
Accessible surface: 460.419	Positive charged surface: 270.983	Negative charged surface: 189.435	Volume: 242
Hydrophobic surface: 333.932	Hydrophilic surface: 126.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03237354
PUBCHEM-ZINC05311603