NCID-ZINC01635578

MMsINC code: MMs02279309

• Type: Tautomer
• Formula: C₁₀H₂₁N₂+
• SMILES: [NH+](CCCC#N)(CCC)CCC
• InChI: InChI=1/C10H20N2/c1-3-8-12(9-4-2)10-6-5-7-11/h3-6,8-10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=11.1591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.292 g/mol
• logS: -0.98306
• SlogP: 0.995084
• Reactive groups: 0

Topological Properties

• Globularity: 0.114962
• Sterimol/B1: 2.13286
• Sterimol/B2: 2.80573
• Sterimol/B3: 3.12516
• Sterimol/B4: 7.5228
• Sterimol/L: 13.9298

Surface and Volume Properties

• Accessible surface: 433.707
• Positive charged surface: 332.402
• Negative charged surface: 101.304
• Volume: 208.5
• Hydrophobic surface: 289.762
• Hydrophilic surface: 143.945

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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