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MMsINC code: MMs02839711

Type: Ionized
Formula: C₁₇H₁₉BrN+

SMILES:

BrC(C[NH+](Cc1ccccc1)Cc1ccccc1)=C

InChI:

InChI=1/C17H18BrN/c1-15(18)12-19(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11H,1,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2964 kcal/mol

Physical Properties
Molecular Weight: 317.25 g/mol	logS: -4.65515	SlogP: 3.822	Reactive groups: 0

Topological Properties
Globularity: 0.238206	Sterimol/B1: 2.097	Sterimol/B2: 3.85076	Sterimol/B3: 4.7325
Sterimol/B4: 9.08959	Sterimol/L: 12.8011

Surface and Volume Properties
Accessible surface: 522.981	Positive charged surface: 282.174	Negative charged surface: 240.807	Volume: 298.875
Hydrophobic surface: 477.309	Hydrophilic surface: 45.672

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

search links for this molecule:

Parent related molecule:

MMs02839710
PUBCHEM-ZINC01996849