PUBCHEM-ZINC02563297

MMsINC code: MMs02901598

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH3+]C(CCCC)CCCC
• InChI: InChI=1/C9H21N/c1-3-5-7-9(10)8-6-4-2/h9H,3-8,10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=0.295152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.37635
• SlogP: 1.9773
• Reactive groups: 0

Topological Properties

• Globularity: 0.0532801
• Sterimol/B1: 2.5782
• Sterimol/B2: 3.09971
• Sterimol/B3: 3.25225
• Sterimol/B4: 3.70525
• Sterimol/L: 14.8167

Surface and Volume Properties

• Accessible surface: 414.01
• Positive charged surface: 348.858
• Negative charged surface: 65.1523
• Volume: 185.625
• Hydrophobic surface: 315.714
• Hydrophilic surface: 98.296

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