MMsINC Database Search


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MMsINC code: MMs00722767

Type: Ionized
Formula: C₁₅H₁₆Br₂N+

SMILES:

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

InChI:

InChI=1/C15H15Br2N/c16-10-4-6-12-18(13-7-5-11-17)14-15-8-2-1-3-9-15/h1-3,6-11H,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8032 kcal/mol

Physical Properties
Molecular Weight: 370.108 g/mol	logS: -3.73804	SlogP: 3.6831	Reactive groups: 0

Topological Properties
Globularity: 0.165616	Sterimol/B1: 3.43198	Sterimol/B2: 4.31828	Sterimol/B3: 4.96708
Sterimol/B4: 7.44151	Sterimol/L: 14.1187

Surface and Volume Properties
Accessible surface: 562.794	Positive charged surface: 262.831	Negative charged surface: 299.962	Volume: 303.125
Hydrophobic surface: 532.91	Hydrophilic surface: 29.884

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:

MMs00722765
CHEMBRIDGE-ZINC02835888