ASINEX-ZINC02505903

MMsINC code: MMs00274048

• Type: Neutral
• Formula: C₈H₁₂N+
• SMILES: [NH2+](CC#CC)CC#CC
• InChI: InChI=1/C8H11N/c1-3-5-7-9-8-6-4-2/h9H,7-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-13.1377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.191 g/mol
• logS: -1.83119
• SlogP: -0.403584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353393
• Sterimol/B1: 2.20426
• Sterimol/B2: 2.38097
• Sterimol/B3: 2.42503
• Sterimol/B4: 4.73449
• Sterimol/L: 13.733

Surface and Volume Properties

• Accessible surface: 384.076
• Positive charged surface: 246.594
• Negative charged surface: 137.482
• Volume: 152.5
• Hydrophobic surface: 253.974
• Hydrophilic surface: 130.102

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