ALFAAESAR-ZINC02165173

MMsINC code: MMs00022676

• Type: Ionized
• Formula: C₆H₁₇N₂+
• SMILES: [NH2+](CCCC)CCN
• InChI: InChI=1/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=10.7968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: -0.06865
• SlogP: -0.6914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494401
• Sterimol/B1: 2.35262
• Sterimol/B2: 2.42756
• Sterimol/B3: 2.60984
• Sterimol/B4: 3.12031
• Sterimol/L: 13.1853

Surface and Volume Properties

• Accessible surface: 356.609
• Positive charged surface: 310.784
• Negative charged surface: 45.8246
• Volume: 147.625
• Hydrophobic surface: 232.434
• Hydrophilic surface: 124.175

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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