NCID-ZINC01604088

MMsINC code: MMs02256601

• Type: Tautomer
• Formula: C₉H₂₀Br₂N+
• SMILES: BrCC[NH+](CCCCC)CCBr
• InChI: InChI=1/C9H19Br2N/c1-2-3-4-7-12(8-5-10)9-6-11/h2-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=26.1387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.074 g/mol
• logS: -3.21052
• SlogP: 1.8513
• Reactive groups: 1

Topological Properties

• Globularity: 0.0876745
• Sterimol/B1: 3.08462
• Sterimol/B2: 3.13565
• Sterimol/B3: 5.55572
• Sterimol/B4: 6.10278
• Sterimol/L: 13.2286

Surface and Volume Properties

• Accessible surface: 493.363
• Positive charged surface: 271.973
• Negative charged surface: 221.39
• Volume: 243.25
• Hydrophobic surface: 274.785
• Hydrophilic surface: 218.578

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