NCID-ZINC02022365

MMsINC code: MMs02377742

• Type: Neutral
• Formula: C₁₂H₂₄N+
• SMILES: [NH+](CC#CCCCCC)(CC)CC
• InChI: InChI=1/C12H23N/c1-4-7-8-9-10-11-12-13(5-2)6-3/h4-9,12H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=0.896877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.331 g/mol
• logS: -3.42839
• SlogP: 1.49481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810501
• Sterimol/B1: 2.67187
• Sterimol/B2: 3.54711
• Sterimol/B3: 4.26696
• Sterimol/B4: 4.80669
• Sterimol/L: 15.261

Surface and Volume Properties

• Accessible surface: 485.155
• Positive charged surface: 385.389
• Negative charged surface: 99.7659
• Volume: 232.875
• Hydrophobic surface: 367.146
• Hydrophilic surface: 118.009

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