PUBCHEM-ZINC05821680

MMsINC code: MMs03400730

• Type: Neutral
• Formula: C₁₁H₂₅N
• SMILES: NCCCCCC(CCCC)C
• InChI: InChI=1/C11H25N/c1-3-4-8-11(2)9-6-5-7-10-12/h11H,3-10,12H2,1-2H3/t11-/m1/s1

Potential Energy
Epot(MMFF94)=5.56093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.328 g/mol
• logS: -3.93264
• SlogP: 3.3318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408945
• Sterimol/B1: 2.57063
• Sterimol/B2: 3.16439
• Sterimol/B3: 3.5678
• Sterimol/B4: 3.7217
• Sterimol/L: 16.9412

Surface and Volume Properties

• Accessible surface: 466.126
• Positive charged surface: 383.003
• Negative charged surface: 83.1225
• Volume: 218
• Hydrophobic surface: 358.348
• Hydrophilic surface: 107.778

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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