NCID-ZINC04691786

MMsINC code: MMs02393425

• Type: Neutral
• Formula: C₉H₂₀N+
• SMILES: [NH3+]CCC1CCCCCC1
• InChI: InChI=1/C9H19N/c10-8-7-9-5-3-1-2-4-6-9/h9H,1-8,10H2/p+1

Potential Energy
Epot(MMFF94)=15.1056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -2.77577
• SlogP: 1.5888
• Reactive groups: 0

Topological Properties

• Globularity: 0.112781
• Sterimol/B1: 2.47492
• Sterimol/B2: 3.19426
• Sterimol/B3: 3.65401
• Sterimol/B4: 4.90118
• Sterimol/L: 11.4065

Surface and Volume Properties

• Accessible surface: 370.654
• Positive charged surface: 331.441
• Negative charged surface: 39.213
• Volume: 172.625
• Hydrophobic surface: 290.278
• Hydrophilic surface: 80.376

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