PUBCHEM-ZINC05964829

MMsINC code: MMs03465205

• Type: Neutral
• Formula: C₆H₁₆N₂
• SMILES: NCC(CC)(CN)C
• InChI: InChI=1/C6H16N2/c1-3-6(2,4-7)5-8/h3-5,7-8H2,1-2H3

Potential Energy
Epot(MMFF94)=24.4654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: -0.09379
• SlogP: 0.3201
• Reactive groups: 0

Topological Properties

• Globularity: 0.396332
• Sterimol/B1: 2.30397
• Sterimol/B2: 2.91754
• Sterimol/B3: 3.22913
• Sterimol/B4: 5.9895
• Sterimol/L: 8.99102

Surface and Volume Properties

• Accessible surface: 309.876
• Positive charged surface: 249.343
• Negative charged surface: 60.533
• Volume: 141.375
• Hydrophobic surface: 168.123
• Hydrophilic surface: 141.753

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