NCID-ZINC01627037

MMsINC code: MMs02273370

• Type: Neutral
• Formula: C₁₀H₂₂N+
• SMILES: [NH+]1(CCCCCC1)CCCC
• InChI: InChI=1/C10H21N/c1-2-3-8-11-9-6-4-5-7-10-11/h2-10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.3774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.293 g/mol
• logS: -1.46416
• SlogP: 1.2454
• Reactive groups: 0

Topological Properties

• Globularity: 0.135273
• Sterimol/B1: 2.34607
• Sterimol/B2: 4.02307
• Sterimol/B3: 4.09237
• Sterimol/B4: 4.24987
• Sterimol/L: 12.6776

Surface and Volume Properties

• Accessible surface: 392.89
• Positive charged surface: 334.535
• Negative charged surface: 58.3553
• Volume: 194.125
• Hydrophobic surface: 350.041
• Hydrophilic surface: 42.849

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