ACROSORGANICS-ZINC02001519

MMsINC code: MMs00012246

• 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+

Potential Energy
Epot(MMFF94)=19.7955 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: 0.170955
• Sterimol/B1: 2.46398
• Sterimol/B2: 2.78766
• Sterimol/B3: 2.96235
• Sterimol/B4: 5.42182
• Sterimol/L: 9.27369

Surface and Volume Properties

• Accessible surface: 315.53
• Positive charged surface: 293.672
• Negative charged surface: 21.8586
• Volume: 135.625
• Hydrophobic surface: 180.188
• Hydrophilic surface: 135.342

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