NCID-ZINC01765108

MMsINC code: MMs02369338

• Type: Neutral
• Formula: C₈H₂₀N₂
• SMILES: N(N)C(CCCCCC)C
• InChI: InChI=1/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=22.2292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -2.1789
• SlogP: 1.8086
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719673
• Sterimol/B1: 2.87542
• Sterimol/B2: 3.17003
• Sterimol/B3: 3.68975
• Sterimol/B4: 3.85137
• Sterimol/L: 13.4227

Surface and Volume Properties

• Accessible surface: 398.146
• Positive charged surface: 323.139
• Negative charged surface: 75.0071
• Volume: 178.625
• Hydrophobic surface: 274.527
• Hydrophilic surface: 123.619

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1