ALFAAESAR-ZINC02165173

MMsINC code: MMs00022675

• Type: Tautomer
• Formula: C₆H₁₈N₂+2
• SMILES: [NH2+](CCCC)CC[NH3+]
• InChI: InChI=1/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3/p+2

Potential Energy
Epot(MMFF94)=37.2231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: -0.04426
• SlogP: -1.4082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479556
• Sterimol/B1: 2.38202
• Sterimol/B2: 2.38277
• Sterimol/B3: 2.40241
• Sterimol/B4: 2.98329
• Sterimol/L: 13.2526

Surface and Volume Properties

• Accessible surface: 365.786
• Positive charged surface: 335.697
• Negative charged surface: 30.0886
• Volume: 149.5
• Hydrophobic surface: 228.035
• Hydrophilic surface: 137.751

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