NCID-ZINC01678748

MMsINC code: MMs02313436

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH+]1(CCCCC1)C(C)C
• InChI: InChI=1/C8H17N/c1-8(2)9-6-4-3-5-7-9/h8H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=9.8126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -0.87261
• SlogP: 0.4636
• Reactive groups: 0

Topological Properties

• Globularity: 0.246479
• Sterimol/B1: 2.49003
• Sterimol/B2: 2.853
• Sterimol/B3: 4.17904
• Sterimol/B4: 4.31362
• Sterimol/L: 10.1621

Surface and Volume Properties

• Accessible surface: 338.923
• Positive charged surface: 280.309
• Negative charged surface: 58.614
• Volume: 159
• Hydrophobic surface: 286.216
• Hydrophilic surface: 52.707

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