NCID-ZINC01641288

MMsINC code: MMs02283271

• Type: Tautomer
• Formula: C₈H₁₈N₂+2
• SMILES: [NH2+]1CC[NH2+]C12CCCCC2
• InChI: InChI=1/C8H16N2/c1-2-4-8(5-3-1)9-6-7-10-8/h9-10H,1-7H2/p+2

Potential Energy
Epot(MMFF94)=18.2133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.75158
• SlogP: -1.2128
• Reactive groups: 0

Topological Properties

• Globularity: 0.28863
• Sterimol/B1: 3.23694
• Sterimol/B2: 3.37172
• Sterimol/B3: 3.60744
• Sterimol/B4: 3.65353
• Sterimol/L: 10.1025

Surface and Volume Properties

• Accessible surface: 336.835
• Positive charged surface: 307.203
• Negative charged surface: 29.6327
• Volume: 162.625
• Hydrophobic surface: 263.578
• Hydrophilic surface: 73.257

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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