NCID-ZINC01606840

MMsINC code: MMs02258713

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH3+]CC1CCC1C[NH3+]
• InChI: InChI=1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/p+2/t5-,6+

Potential Energy
Epot(MMFF94)=27.4114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.37048
• SlogP: -1.5036
• Reactive groups: 0

Topological Properties

• Globularity: 0.14253
• Sterimol/B1: 2.47609
• Sterimol/B2: 2.51778
• Sterimol/B3: 3.7074
• Sterimol/B4: 4.75228
• Sterimol/L: 9.94029

Surface and Volume Properties

• Accessible surface: 327.016
• Positive charged surface: 206.55
• Negative charged surface: 1.85326
• Volume: 139
• Hydrophobic surface: 177.242
• Hydrophilic surface: 149.774

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