PUBCHEM-ZINC05828561

MMsINC code: MMs03404005

• Type: Neutral
• Formula: C₆H₁₄N₂
• SMILES: NCCCCCC=N
• InChI: InChI=1/C6H14N2/c7-5-3-1-2-4-6-8/h5,7H,1-4,6,8H2/b7-5-

Potential Energy
Epot(MMFF94)=5.1927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: -0.00244
• SlogP: 1.15507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728632
• Sterimol/B1: 2.23852
• Sterimol/B2: 2.5394
• Sterimol/B3: 2.74161
• Sterimol/B4: 3.1925
• Sterimol/L: 12.383

Surface and Volume Properties

• Accessible surface: 338.802
• Positive charged surface: 274.479
• Negative charged surface: 64.3226
• Volume: 136.5
• Hydrophobic surface: 194.086
• Hydrophilic surface: 144.716

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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