ACROSORGANICS-ZINC00157598

MMsINC code: MMs00005742

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+]1CC[NH+](CC1)CC
• InChI: InChI=1/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=67.5219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.31736
• SlogP: -2.5318
• Reactive groups: 0

Topological Properties

• Globularity: 0.153271
• Sterimol/B1: 2.65371
• Sterimol/B2: 3.23433
• Sterimol/B3: 3.48126
• Sterimol/B4: 4.0732
• Sterimol/L: 10.0148

Surface and Volume Properties

• Accessible surface: 319.925
• Positive charged surface: 299.095
• Negative charged surface: 20.8301
• Volume: 140.25
• Hydrophobic surface: 215.243
• Hydrophilic surface: 104.682

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