ACROSORGANICS-ZINC02026992

MMsINC code: MMs00012443

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH3+]C1CC([NH3+])CCC1
• InChI: InChI=1/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/p+2/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=23.0448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.1196
• SlogP: -1.2186
• Reactive groups: 0

Topological Properties

• Globularity: 0.266598
• Sterimol/B1: 2.55179
• Sterimol/B2: 2.56075
• Sterimol/B3: 3.47421
• Sterimol/B4: 5.26607
• Sterimol/L: 8.71372

Surface and Volume Properties

• Accessible surface: 311.189
• Positive charged surface: 285.995
• Negative charged surface: 25.1941
• Volume: 134.5
• Hydrophobic surface: 182.576
• Hydrophilic surface: 128.613

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1