NCID-ZINC01595933

MMsINC code: MMs02250105

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH2+]([NH3+])CCCCC
• InChI: InChI=1/C5H16N2/c1-2-3-4-5-7-6/h2-5,7H2,1,6H3/q+2

Potential Energy
Epot(MMFF94)=72.0139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: -0.77247
• SlogP: -1.1031
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615679
• Sterimol/B1: 2.21815
• Sterimol/B2: 2.38308
• Sterimol/B3: 2.38566
• Sterimol/B4: 2.96515
• Sterimol/L: 11.9199

Surface and Volume Properties

• Accessible surface: 332.553
• Positive charged surface: 298.705
• Negative charged surface: 33.8479
• Volume: 131.375
• Hydrophobic surface: 193.35
• Hydrophilic surface: 139.203

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1