MMsINC Database Search


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MMsINC code: MMs00116575

Type: Neutral
Formula: C₁₂H₁₈Br₂N+

SMILES:

BrC(C[N+](Cc1ccccc1)(C)C)CBr

InChI:

InChI=1/C12H18Br2N/c1-15(2,10-12(14)8-13)9-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.899 kcal/mol

Physical Properties
Molecular Weight: 336.091 g/mol	logS: -3.31301	SlogP: 4.1077	Reactive groups: 1

Topological Properties
Globularity: 0.109501	Sterimol/B1: 2.56685	Sterimol/B2: 2.82093	Sterimol/B3: 4.1264
Sterimol/B4: 4.98917	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 460.578	Positive charged surface: 246.711	Negative charged surface: 213.867	Volume: 258.875
Hydrophobic surface: 289.55	Hydrophilic surface: 171.028

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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Ions/Tautomers related molecules: no related molecules available.