ACROSORGANICS-ZINC02560540

MMsINC code: MMs00014343

• Type: Tautomer
• Formula: C₆H₁₈N₂+2
• SMILES: [NH+](CCC[NH2+]C)(C)C
• InChI: InChI=1/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=22.438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.59164
• SlogP: -2.2858
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731957
• Sterimol/B1: 2.72548
• Sterimol/B2: 2.95016
• Sterimol/B3: 3.24136
• Sterimol/B4: 3.71401
• Sterimol/L: 12.0542

Surface and Volume Properties

• Accessible surface: 351.951
• Positive charged surface: 349.665
• Negative charged surface: 2.2863
• Volume: 153.375
• Hydrophobic surface: 232.9
• Hydrophilic surface: 119.051

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