NCID-ZINC01655632

MMsINC code: MMs02294216

• Type: Tautomer
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+](CCCC[NH2+]CC)CC
• InChI: InChI=1/C8H20N2/c1-3-9-7-5-6-8-10-4-2/h9-10H,3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=9.95986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -0.1336
• SlogP: -1.0668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328886
• Sterimol/B1: 2.37979
• Sterimol/B2: 2.38104
• Sterimol/B3: 2.38596
• Sterimol/B4: 3.03366
• Sterimol/L: 15.9716

Surface and Volume Properties

• Accessible surface: 430.24
• Positive charged surface: 379.407
• Negative charged surface: 50.8332
• Volume: 187
• Hydrophobic surface: 313.466
• Hydrophilic surface: 116.774

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