PUBCHEM-ZINC03734917

MMsINC code: MMs03063206

• Type: Ionized
• Formula: C₁₀H₂₂N+
• SMILES: [NH2+]1CCCCCC1CCCC
• InChI: InChI=1/C10H21N/c1-2-3-7-10-8-5-4-6-9-11-10/h10-11H,2-9H2,1H3/p+1/t10-/m0/s1

Potential Energy
Epot(MMFF94)=12.0372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.293 g/mol
• logS: -1.84843
• SlogP: 1.6826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0783221
• Sterimol/B1: 2.9145
• Sterimol/B2: 3.06995
• Sterimol/B3: 3.64869
• Sterimol/B4: 4.40861
• Sterimol/L: 13.19

Surface and Volume Properties

• Accessible surface: 397.767
• Positive charged surface: 340.925
• Negative charged surface: 56.8416
• Volume: 193.25
• Hydrophobic surface: 348.361
• Hydrophilic surface: 49.406

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1