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COMGENEX-ZINC06696063

 MMsINC code: MMs01187790
Type: Neutral
Formula: C25H23FN4O
SMILES:   Fc1ccc(cc1)CC(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C25H23FN4O/c1-17-6-10-19(11-7-17)24-29-22-5-3-2-4-21(22)25(30-24)28-15-14-27-23(31)16-18-8-12-20(26)13-9-18/h2-13H,14-16H2,1H3,(H,27,31)(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.484 g/mol  logS: -7.69864  SlogP: 4.51509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210362  Sterimol/B1: 2.17771  Sterimol/B2: 3.6178  Sterimol/B3: 3.62083
  Sterimol/B4: 12.5686  Sterimol/L: 20.6474 
 
 Surface and Volume Properties
  Accessible surface: 738.497  Positive charged surface: 432.132  Negative charged surface: 295.743  Volume: 404.125
  Hydrophobic surface: 653.833  Hydrophilic surface: 84.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.