ALFAAESAR-ZINC01655625

MMsINC code: MMs00021627

• Type: Tautomer
• Formula: C₈H₂₂N₂+2
• SMILES: [NH+](CC[NH+](CC)C)(CC)C
• InChI: InChI=1/C8H20N2/c1-5-9(3)7-8-10(4)6-2/h5-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=52.5551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: 0.00804
• SlogP: -1.9444
• Reactive groups: 0

Topological Properties

• Globularity: 0.120747
• Sterimol/B1: 2.38032
• Sterimol/B2: 3.13273
• Sterimol/B3: 3.53678
• Sterimol/B4: 4.40868
• Sterimol/L: 12.9777

Surface and Volume Properties

• Accessible surface: 398.627
• Positive charged surface: 356.869
• Negative charged surface: 41.7579
• Volume: 188.25
• Hydrophobic surface: 284.031
• Hydrophilic surface: 114.596

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