ALFAAESAR-ZINC02567990

MMsINC code: MMs00023890

• Type: Tautomer
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+](CCCCCC[NH2+]C)C
• InChI: InChI=1/C8H20N2/c1-9-7-5-3-4-6-8-10-2/h9-10H,3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=8.4528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: 0.11728
• SlogP: -1.0668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323015
• Sterimol/B1: 2.3665
• Sterimol/B2: 2.38768
• Sterimol/B3: 2.38851
• Sterimol/B4: 2.79908
• Sterimol/L: 15.8725

Surface and Volume Properties

• Accessible surface: 425.707
• Positive charged surface: 414.297
• Negative charged surface: 11.41
• Volume: 186.875
• Hydrophobic surface: 302.443
• Hydrophilic surface: 123.264

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