PUBCHEM-ZINC04787588

MMsINC code: MMs03171284

• Type: Neutral
• Formula: C₁₂H₂₅N
• SMILES: N1CCCCCCCCCCCC1
• InChI: InChI=1/C12H25N/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h13H,1-12H2

Potential Energy
Epot(MMFF94)=39.7804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.339 g/mol
• logS: -3.40472
• SlogP: 3.4906
• Reactive groups: 0

Topological Properties

• Globularity: 0.165693
• Sterimol/B1: 2.14789
• Sterimol/B2: 2.74324
• Sterimol/B3: 3.80639
• Sterimol/B4: 7.09169
• Sterimol/L: 11.1

Surface and Volume Properties

• Accessible surface: 402.846
• Positive charged surface: 341.37
• Negative charged surface: 61.4762
• Volume: 223.5
• Hydrophobic surface: 383.307
• Hydrophilic surface: 19.539

Pharmacophoric Properties

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