PUBCHEM-ZINC05459787

MMsINC code: MMs03276205

• Type: Ionized
• Formula: C₆H₁₆N+
• SMILES: [NH2+](C(CC)(C)C)C
• InChI: InChI=1/C6H15N/c1-5-6(2,3)7-4/h7H,5H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=15.5331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.51649
• SlogP: 0.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.331582
• Sterimol/B1: 2.98193
• Sterimol/B2: 3.4638
• Sterimol/B3: 3.55931
• Sterimol/B4: 3.72206
• Sterimol/L: 9.64485

Surface and Volume Properties

• Accessible surface: 304.229
• Positive charged surface: 252.883
• Negative charged surface: 51.3455
• Volume: 134
• Hydrophobic surface: 208.675
• Hydrophilic surface: 95.554

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