NCID-ZINC01870724

MMsINC code: MMs02376260

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH3+]C1CCC(CC1)(C)C
• InChI: InChI=1/C8H17N/c1-8(2)5-3-7(9)4-6-8/h7H,3-6,9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=17.2121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.75909
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.26712
• Sterimol/B1: 2.05048
• Sterimol/B2: 3.65006
• Sterimol/B3: 3.65195
• Sterimol/B4: 4.78715
• Sterimol/L: 9.72494

Surface and Volume Properties

• Accessible surface: 331.039
• Positive charged surface: 281.152
• Negative charged surface: 49.8876
• Volume: 155.75
• Hydrophobic surface: 231.703
• Hydrophilic surface: 99.336

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