APOLLO-ZINC01759095

MMsINC code: MMs00050010

• Type: Tautomer
• Formula: C₆H₁₈N₂+2
• SMILES: [NH+](CC([NH3+])(C)C)(C)C
• InChI: InChI=1/C6H16N2/c1-6(2,7)5-8(3)4/h5,7H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=57.0389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.21457
• SlogP: -1.8486
• Reactive groups: 0

Topological Properties

• Globularity: 0.276232
• Sterimol/B1: 2.36351
• Sterimol/B2: 3.23602
• Sterimol/B3: 3.89488
• Sterimol/B4: 4.52603
• Sterimol/L: 9.57996

Surface and Volume Properties

• Accessible surface: 329.154
• Positive charged surface: 297.274
• Negative charged surface: 31.8798
• Volume: 150
• Hydrophobic surface: 200.685
• Hydrophilic surface: 128.469

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