PUBCHEM-ZINC05819085

MMsINC code: MMs03398238

• Type: Ionized
• Formula: C₈H₂₀N+
• SMILES: [NH+](CC(CC)CC)(C)C
• InChI: InChI=1/C8H19N/c1-5-8(6-2)7-9(3)4/h8H,5-7H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=14.4443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.22523
• SlogP: 0.5671
• Reactive groups: 0

Topological Properties

• Globularity: 0.214819
• Sterimol/B1: 2.0463
• Sterimol/B2: 3.02758
• Sterimol/B3: 3.67365
• Sterimol/B4: 6.96282
• Sterimol/L: 9.9852

Surface and Volume Properties

• Accessible surface: 366.961
• Positive charged surface: 321.052
• Negative charged surface: 45.9088
• Volume: 171.75
• Hydrophobic surface: 277.447
• Hydrophilic surface: 89.514

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