PUBCHEM-ZINC04792797

MMsINC code: MMs03171846

• Type: Ionized
• Formula: C₉H₂₀N+
• SMILES: [NH2+](C)C1CCCCCCC1
• InChI: InChI=1/C9H19N/c1-10-9-7-5-3-2-4-6-8-9/h9-10H,2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=22.7064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -1.83467
• SlogP: 1.2925
• Reactive groups: 0

Topological Properties

• Globularity: 0.225317
• Sterimol/B1: 2.52573
• Sterimol/B2: 3.72538
• Sterimol/B3: 3.96886
• Sterimol/B4: 4.57828
• Sterimol/L: 10.373

Surface and Volume Properties

• Accessible surface: 355.227
• Positive charged surface: 317.683
• Negative charged surface: 37.5431
• Volume: 176.25
• Hydrophobic surface: 302.456
• Hydrophilic surface: 52.771

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