NCID-ZINC01606857

MMsINC code: MMs02258729

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+](C)C1CCC1[NH2+]C
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6(5)8-2/h5-8H,3-4H2,1-2H3/p+2/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=50.147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.37198
• SlogP: -2.0962
• Reactive groups: 0

Topological Properties

• Globularity: 0.135256
• Sterimol/B1: 2.49133
• Sterimol/B2: 2.69016
• Sterimol/B3: 3.0451
• Sterimol/B4: 4.26964
• Sterimol/L: 10.5039

Surface and Volume Properties

• Accessible surface: 331.941
• Positive charged surface: 221.1
• Negative charged surface: 0
• Volume: 142
• Hydrophobic surface: 217.244
• Hydrophilic surface: 114.697

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