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PUBCHEM-ZINC05518236

 MMsINC code: MMs03295452
Type: Neutral
Formula: C18H26N2O
SMILES:   OCC(NCc1ccccc1)C#CCN1CCCCCC1
InChI:   InChI=1/C18H26N2O/c21-16-18(19-15-17-9-4-3-5-10-17)11-8-14-20-12-6-1-2-7-13-20/h3-5,9-10,18-19,21H,1-2,6-7,12-16H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -2.70489  SlogP: 2.28291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499501  Sterimol/B1: 2.8854  Sterimol/B2: 3.18188  Sterimol/B3: 3.98299
  Sterimol/B4: 5.63961  Sterimol/L: 18.0868 
 
 Surface and Volume Properties
  Accessible surface: 588.397  Positive charged surface: 429.261  Negative charged surface: 159.137  Volume: 312.625
  Hydrophobic surface: 500.012  Hydrophilic surface: 88.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules


MMs03295453
PUBCHEM-ZINC05518236