SIAL-ZINC03136408

MMsINC code: MMs03915402

• Type: Ionized
• Formula: C₁₀H₂₄N+
• SMILES: [NH+](C(CCCCCC)C)(C)C
• InChI: InChI=1/C10H23N/c1-5-6-7-8-9-10(2)11(3)4/h10H,5-9H2,1-4H3/p+1/t10-/m0/s1

Potential Energy
Epot(MMFF94)=12.1045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.309 g/mol
• logS: -2.38111
• SlogP: 1.4898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835919
• Sterimol/B1: 3.28159
• Sterimol/B2: 3.29685
• Sterimol/B3: 3.60126
• Sterimol/B4: 4.73086
• Sterimol/L: 13.8886

Surface and Volume Properties

• Accessible surface: 432.438
• Positive charged surface: 376.838
• Negative charged surface: 55.6001
• Volume: 207.625
• Hydrophobic surface: 349.036
• Hydrophilic surface: 83.402

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