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COMGENEX-ZINC04795506

 MMsINC code: MMs01161493
Type: Neutral
Formula: C24H26FN3O2
SMILES:   Fc1ccc(cc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C24H26FN3O2/c1-3-15-28(24(29)26-21-11-13-23(14-12-21)30-4-2)18-22-6-5-16-27(22)17-19-7-9-20(25)10-8-19/h3,5-14,16H,1,4,15,17-18H2,2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4526 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: 0.0873008  Sterimol/B1: 2.62831  Sterimol/B2: 4.32117  Sterimol/B3: 5.49375
  Sterimol/B4: 8.27844  Sterimol/L: 19.6561 
 
 Surface and Volume Properties
  Accessible surface: 708.805  Positive charged surface: 413.419  Negative charged surface: 295.386  Volume: 406
  Hydrophobic surface: 575.935  Hydrophilic surface: 132.87
 
 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.