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COMGENEX-ZINC04827579

 MMsINC code: MMs01163918
Type: Neutral
Formula: C26H23FN2O2
SMILES:   Fc1ccc(cc1)CC(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(C)c(OC)cc1
InChI:   InChI=1/C26H23FN2O2/c1-17-13-19(6-10-25(17)31-2)22-9-5-20(24-16-28-12-11-23(22)24)15-29-26(30)14-18-3-7-21(27)8-4-18/h3-13,16H,14-15H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.48 g/mol  logS: -6.91233  SlogP: 5.48319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415804  Sterimol/B1: 2.32829  Sterimol/B2: 2.71273  Sterimol/B3: 4.96274
  Sterimol/B4: 7.59243  Sterimol/L: 22.5841 
 
 Surface and Volume Properties
  Accessible surface: 712.284  Positive charged surface: 465.806  Negative charged surface: 234.373  Volume: 402.875
  Hydrophobic surface: 650.555  Hydrophilic surface: 61.729
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.