NCID-ZINC01604088

MMsINC code: MMs02256600

• Type: Neutral
• Formula: C₉H₁₉Br₂N
• SMILES: BrCCN(CCCCC)CCBr
• InChI: InChI=1/C9H19Br2N/c1-2-3-4-7-12(8-5-10)9-6-11/h2-9H2,1H3

Potential Energy
Epot(MMFF94)=21.7744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.066 g/mol
• logS: -3.23491
• SlogP: 3.2684
• Reactive groups: 1

Topological Properties

• Globularity: 0.0763705
• Sterimol/B1: 2.91108
• Sterimol/B2: 3.11192
• Sterimol/B3: 5.26447
• Sterimol/B4: 6.27143
• Sterimol/L: 13.3657

Surface and Volume Properties

• Accessible surface: 492.214
• Positive charged surface: 265.395
• Negative charged surface: 226.819
• Volume: 239.5
• Hydrophobic surface: 278.066
• Hydrophilic surface: 214.148

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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