PUBCHEM-ZINC02674879

MMsINC code: MMs02909097

• Type: Neutral
• Formula: C₆H₁₇N₂+
• SMILES: [N+](CCCN)(C)(C)C
• InChI: InChI=1/C6H17N2/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3/q+1

Potential Energy
Epot(MMFF94)=27.6042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: 0.74882
• SlogP: 0.0414
• Reactive groups: 0

Topological Properties

• Globularity: 0.206225
• Sterimol/B1: 2.13177
• Sterimol/B2: 2.90254
• Sterimol/B3: 3.67263
• Sterimol/B4: 4.80084
• Sterimol/L: 10.6149

Surface and Volume Properties

• Accessible surface: 327.233
• Positive charged surface: 311.154
• Negative charged surface: 16.0787
• Volume: 144.25
• Hydrophobic surface: 203.185
• Hydrophilic surface: 124.048

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