NCID-ZINC01648361

MMsINC code: MMs02288513

• Type: Neutral
• Formula: C₈H₂₀N+
• SMILES: [NH3+]CC(C(C)(C)C)(C)C
• InChI: InChI=1/C8H19N/c1-7(2,3)8(4,5)6-9/h6,9H2,1-5H3/p+1

Potential Energy
Epot(MMFF94)=34.3466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.73569
• SlogP: 1.3006
• Reactive groups: 0

Topological Properties

• Globularity: 0.437372
• Sterimol/B1: 2.41401
• Sterimol/B2: 2.41723
• Sterimol/B3: 4.54633
• Sterimol/B4: 4.90569
• Sterimol/L: 9.38072

Surface and Volume Properties

• Accessible surface: 334.795
• Positive charged surface: 262.917
• Negative charged surface: 71.8778
• Volume: 167
• Hydrophobic surface: 199.886
• Hydrophilic surface: 134.909

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