ALFAAESAR-ZINC05226116

MMsINC code: MMs00025541

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

Potential Energy
Epot(MMFF94)=10.3228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.26919
• SlogP: -1.4082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486431
• Sterimol/B1: 2.38077
• Sterimol/B2: 2.38442
• Sterimol/B3: 2.39568
• Sterimol/B4: 3.02514
• Sterimol/L: 13.2253

Surface and Volume Properties

• Accessible surface: 366.752
• Positive charged surface: 337.45
• Negative charged surface: 29.302
• Volume: 148.375
• Hydrophobic surface: 226.493
• Hydrophilic surface: 140.259

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