NCID-ZINC01648959

MMsINC code: MMs02288993

• Type: Tautomer
• Formula: C₁₀H₂₆N₂+2
• SMILES: [NH+](CC[NH2+]CCCC)(CC)CC
• InChI: InChI=1/C10H24N2/c1-4-7-8-11-9-10-12(5-2)6-3/h11H,4-10H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=45.3433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.332 g/mol
• logS: -0.90521
• SlogP: -0.7254
• Reactive groups: 0

Topological Properties

• Globularity: 0.053011
• Sterimol/B1: 2.67178
• Sterimol/B2: 3.24878
• Sterimol/B3: 3.37431
• Sterimol/B4: 4.70674
• Sterimol/L: 15.7699

Surface and Volume Properties

• Accessible surface: 463.736
• Positive charged surface: 392.722
• Negative charged surface: 71.0141
• Volume: 222.25
• Hydrophobic surface: 344.947
• Hydrophilic surface: 118.789

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