NCID-ZINC01726311

MMsINC code: MMs02350020

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH3+]C1CCCC1C[NH3+]
• InChI: InChI=1/C6H14N2/c7-4-5-2-1-3-6(5)8/h5-6H,1-4,7-8H2/p+2/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=30.0912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.24504
• SlogP: -1.3611
• Reactive groups: 0

Topological Properties

• Globularity: 0.227986
• Sterimol/B1: 2.48866
• Sterimol/B2: 2.74852
• Sterimol/B3: 3.48833
• Sterimol/B4: 5.14435
• Sterimol/L: 9.45711

Surface and Volume Properties

• Accessible surface: 313.602
• Positive charged surface: 287.967
• Negative charged surface: 25.6354
• Volume: 136.375
• Hydrophobic surface: 185.893
• Hydrophilic surface: 127.709

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