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COMGENEX-ZINC04455235

 MMsINC code: MMs01139738
Type: Neutral
Formula: C24H26FN3O2
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C24H26FN3O2/c1-3-14-28(24(29)26-22-12-5-6-13-23(22)30-4-2)18-21-11-8-15-27(21)17-19-9-7-10-20(25)16-19/h3,5-13,15-16H,1,4,14,17-18H2,2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.489 g/mol  logS: -4.51695  SlogP: 5.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112006  Sterimol/B1: 4.35698  Sterimol/B2: 4.87093  Sterimol/B3: 5.88266
  Sterimol/B4: 7.91962  Sterimol/L: 18.3605 
 
 Surface and Volume Properties
  Accessible surface: 711.477  Positive charged surface: 423.577  Negative charged surface: 287.9  Volume: 404.875
  Hydrophobic surface: 587.714  Hydrophilic surface: 123.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.