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ENAMINE-ZINC03320426

 MMsINC code: MMs01369916
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CCCCCC)c1ccc(cc1)\C=C(\C(=O)NCCc1ccccc1)/C#N
InChI:   InChI=1/C24H28N2O2/c1-2-3-4-8-17-28-23-13-11-21(12-14-23)18-22(19-25)24(27)26-16-15-20-9-6-5-7-10-20/h5-7,9-14,18H,2-4,8,15-17H2,1H3,(H,26,27)/b22-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.37818  SlogP: 4.91155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142939  Sterimol/B1: 2.47701  Sterimol/B2: 3.46489  Sterimol/B3: 3.69086
  Sterimol/B4: 7.60025  Sterimol/L: 25.7565 
 
 Surface and Volume Properties
  Accessible surface: 751.77  Positive charged surface: 485.034  Negative charged surface: 266.737  Volume: 399.5
  Hydrophobic surface: 625.478  Hydrophilic surface: 126.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.