NCID-ZINC01657470

MMsINC code: MMs02295570

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH+]1(C)C(CCCC1C)C
• InChI: InChI=1/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/p+1/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=15.9221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -0.87261
• SlogP: 0.462
• Reactive groups: 0

Topological Properties

• Globularity: 0.300785
• Sterimol/B1: 2.33703
• Sterimol/B2: 2.85174
• Sterimol/B3: 4.19718
• Sterimol/B4: 5.4848
• Sterimol/L: 8.8253

Surface and Volume Properties

• Accessible surface: 327.137
• Positive charged surface: 273.671
• Negative charged surface: 53.4661
• Volume: 158.5
• Hydrophobic surface: 267.063
• Hydrophilic surface: 60.074

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1