NCID-ZINC01606841

MMsINC code: MMs02258715

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=24.0509 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: 0.123236
• Sterimol/B1: 2.1203
• Sterimol/B2: 2.9091
• Sterimol/B3: 2.98727
• Sterimol/B4: 4.93116
• Sterimol/L: 10.259

Surface and Volume Properties

• Accessible surface: 332.001
• Positive charged surface: 217.868
• Negative charged surface: 1.6628
• Volume: 137.25
• Hydrophobic surface: 177.563
• Hydrophilic surface: 154.438

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