IBS-ZINC03882798

MMsINC code: MMs01871964

• Type: Ionized
• Formula: C₆H₁₆BrN₂+
• SMILES: BrCCNCC[NH+](C)C
• InChI: InChI=1/C6H15BrN2/c1-9(2)6-5-8-4-3-7/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=25.2084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.112 g/mol
• logS: -0.32451
• SlogP: -0.8846
• Reactive groups: 1

Topological Properties

• Globularity: 0.065612
• Sterimol/B1: 2.43392
• Sterimol/B2: 2.77223
• Sterimol/B3: 2.9429
• Sterimol/B4: 4.50402
• Sterimol/L: 13.4483

Surface and Volume Properties

• Accessible surface: 392.382
• Positive charged surface: 293.437
• Negative charged surface: 98.9456
• Volume: 176.25
• Hydrophobic surface: 221.935
• Hydrophilic surface: 170.447

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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