PUBCHEM-ZINC05133825

MMsINC code: MMs03208755

• Type: Ionized
• Formula: C₁₃H₂₆N+
• SMILES: [NH+]12CCCCC(CCCC1)CCCC2
• InChI: InChI=1/C13H25N/c1-4-10-14-11-5-2-8-13(7-1)9-3-6-12-14/h13H,1-12H2/p+1

Potential Energy
Epot(MMFF94)=98.0837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.358 g/mol
• logS: -2.90778
• SlogP: 2.0256
• Reactive groups: 0

Topological Properties

• Globularity: 0.648997
• Sterimol/B1: 2.30662
• Sterimol/B2: 3.30314
• Sterimol/B3: 5.14232
• Sterimol/B4: 6.72476
• Sterimol/L: 9.50375

Surface and Volume Properties

• Accessible surface: 390.35
• Positive charged surface: 345.229
• Negative charged surface: 45.1209
• Volume: 230.25
• Hydrophobic surface: 365.422
• Hydrophilic surface: 24.928

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