ACROSORGANICS-ZINC01744499

MMsINC code: MMs00011794

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH2+](CCC[NH2+]C)C
• InChI: InChI=1/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=16.3788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.72259
• SlogP: -2.2371
• Reactive groups: 0

Topological Properties

• Globularity: 0.061668
• Sterimol/B1: 2.2434
• Sterimol/B2: 2.38736
• Sterimol/B3: 2.3886
• Sterimol/B4: 2.87375
• Sterimol/L: 12.0957

Surface and Volume Properties

• Accessible surface: 331.968
• Positive charged surface: 328.924
• Negative charged surface: 3.04379
• Volume: 134.5
• Hydrophobic surface: 207.786
• Hydrophilic surface: 124.182

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