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COMGENEX-ZINC04925613

 MMsINC code: MMs01169840
Type: Neutral
Formula: C28H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C28H26N2O2/c1-2-32-22-11-8-20(9-12-22)23-13-10-21(27-18-29-15-14-24(23)27)17-30-28(31)26-16-25(26)19-6-4-3-5-7-19/h3-15,18,25-26H,2,16-17H2,1H3,(H,30,31)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.76574  SlogP: 5.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061672  Sterimol/B1: 3.02327  Sterimol/B2: 4.45313  Sterimol/B3: 5.08686
  Sterimol/B4: 6.75341  Sterimol/L: 22.7979 
 
 Surface and Volume Properties
  Accessible surface: 759.736  Positive charged surface: 470.495  Negative charged surface: 275.727  Volume: 426.25
  Hydrophobic surface: 645.704  Hydrophilic surface: 114.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.