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COMGENEX-ZINC06764955

 MMsINC code: MMs01200420
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1cc(ccc1)C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C24H21FN4O2/c1-31-19-11-9-16(10-12-19)22-28-21-8-3-2-7-20(21)23(29-22)26-13-14-27-24(30)17-5-4-6-18(25)15-17/h2-12,15H,13-14H2,1H3,(H,27,30)(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -7.21363  SlogP: 4.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464848  Sterimol/B1: 2.37509  Sterimol/B2: 2.37659  Sterimol/B3: 2.50661
  Sterimol/B4: 13.8205  Sterimol/L: 18.1045 
 
 Surface and Volume Properties
  Accessible surface: 717.692  Positive charged surface: 417.699  Negative charged surface: 288.922  Volume: 396.375
  Hydrophobic surface: 625.119  Hydrophilic surface: 92.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.