MMsINC Database Search


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MMsINC code: MMs02340032

Type: Neutral
Formula: C₁₁H₁₆Br₂N+

SMILES:

BrCC[NH+](Cc1ccccc1)CCBr

InChI:

InChI=1/C11H15Br2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6396 kcal/mol

Physical Properties
Molecular Weight: 322.064 g/mol	logS: -3.419	SlogP: 2.1277	Reactive groups: 1

Topological Properties
Globularity: 0.127412	Sterimol/B1: 3.09015	Sterimol/B2: 3.61694	Sterimol/B3: 3.69295
Sterimol/B4: 6.08003	Sterimol/L: 13.8317

Surface and Volume Properties
Accessible surface: 475.155	Positive charged surface: 214.557	Negative charged surface: 260.598	Volume: 253.75
Hydrophobic surface: 274.372	Hydrophilic surface: 200.783

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

MMs02340033
NCID-ZINC01713596