CHEMBLOCK-ZINC06667880

MMsINC code: MMs00582023

• Type: Neutral
• Formula: C₈H₁₂N+
• SMILES: [NH+](CC#C)(CC#C)CC
• InChI: InChI=1/C8H11N/c1-4-7-9(6-3)8-5-2/h1-2H,6-8H2,3H3/p+1

Potential Energy
Epot(MMFF94)=-1.37587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.191 g/mol
• logS: -1.62855
• SlogP: -0.842384
• Reactive groups: 0

Topological Properties

• Globularity: 0.257618
• Sterimol/B1: 2.43809
• Sterimol/B2: 2.74657
• Sterimol/B3: 3.2598
• Sterimol/B4: 5.31811
• Sterimol/L: 11.4539

Surface and Volume Properties

• Accessible surface: 351.245
• Positive charged surface: 191.906
• Negative charged surface: 159.339
• Volume: 154
• Hydrophobic surface: 273.049
• Hydrophilic surface: 78.196

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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