PUBCHEM-ZINC02563293

MMsINC code: MMs02901594

• Type: Ionized
• Formula: C₆H₁₆N+
• SMILES: [NH3+]C(CC)(CC)C
• InChI: InChI=1/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=10.0947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.64268
• SlogP: 0.807
• Reactive groups: 0

Topological Properties

• Globularity: 0.303278
• Sterimol/B1: 3.09479
• Sterimol/B2: 3.10177
• Sterimol/B3: 3.49637
• Sterimol/B4: 3.66727
• Sterimol/L: 9.79681

Surface and Volume Properties

• Accessible surface: 306.756
• Positive charged surface: 242.127
• Negative charged surface: 64.629
• Volume: 133.375
• Hydrophobic surface: 204.179
• Hydrophilic surface: 102.577

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