PUBCHEM-ZINC05821323

MMsINC code: MMs03400371

• Type: Neutral
• Formula: C₈H₁₆N₂
• SMILES: N(CC(C#N)C)CCCC
• InChI: InChI=1/C8H16N2/c1-3-4-5-10-7-8(2)6-9/h8,10H,3-5,7H2,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=1.74421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.23 g/mol
• logS: -0.86274
• SlogP: 1.53578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615386
• Sterimol/B1: 2.8804
• Sterimol/B2: 2.98595
• Sterimol/B3: 3.00998
• Sterimol/B4: 3.87067
• Sterimol/L: 13.8049

Surface and Volume Properties

• Accessible surface: 388.612
• Positive charged surface: 287.913
• Negative charged surface: 100.699
• Volume: 168.375
• Hydrophobic surface: 259.819
• Hydrophilic surface: 128.793

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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