PUBCHEM-ZINC05819422

MMsINC code: MMs03398513

• Type: Neutral
• Formula: C₁₀H₂₂N₂
• SMILES: N(=C\CCC)/CCCCCCN
• InChI: InChI=1/C10H22N2/c1-2-3-9-12-10-7-5-4-6-8-11/h9H,2-8,10-11H2,1H3/b12-9-

Potential Energy
Epot(MMFF94)=2.64906e+08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.3 g/mol
• logS: -0.94065
• SlogP: 2.3764
• Reactive groups: 0

Topological Properties

• Globularity: 0.0395805
• Sterimol/B1: 2.08252
• Sterimol/B2: 2.9634
• Sterimol/B3: 3.35412
• Sterimol/B4: 5.40195
• Sterimol/L: 16.0237

Surface and Volume Properties

• Accessible surface: 457.386
• Positive charged surface: 384.665
• Negative charged surface: 72.7211
• Volume: 209.625
• Hydrophobic surface: 336.243
• Hydrophilic surface: 121.143

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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