PUBCHEM-ZINC05832649

MMsINC code: MMs03406277

• Type: Ionized
• Formula: C₉H₁₄N+
• SMILES: [NH+](CCC)(CC#C)CC#C
• InChI: InChI=1/C9H13N/c1-4-7-10(8-5-2)9-6-3/h1-2H,6-9H2,3H3/p+1

Potential Energy
Epot(MMFF94)=-1.64026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.218 g/mol
• logS: -1.83032
• SlogP: -0.452284
• Reactive groups: 0

Topological Properties

• Globularity: 0.271572
• Sterimol/B1: 2.22095
• Sterimol/B2: 2.99043
• Sterimol/B3: 3.08203
• Sterimol/B4: 6.82111
• Sterimol/L: 11.4631

Surface and Volume Properties

• Accessible surface: 379.564
• Positive charged surface: 217.041
• Negative charged surface: 162.523
• Volume: 173.25
• Hydrophobic surface: 302.761
• Hydrophilic surface: 76.803

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