SIAL-ZINC04576626

MMsINC code: MMs03923946

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=12.1044 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: 0.083595
• Sterimol/B1: 3.27991
• Sterimol/B2: 3.29681
• Sterimol/B3: 3.60202
• Sterimol/B4: 4.73029
• Sterimol/L: 13.8896

Surface and Volume Properties

• Accessible surface: 432.378
• Positive charged surface: 377.699
• Negative charged surface: 54.6793
• Volume: 207.25
• Hydrophobic surface: 349.798
• Hydrophilic surface: 82.58

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