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COMGENEX-ZINC04630113

 MMsINC code: MMs01152407
Type: Neutral
Formula: C23H25FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1OC)C
InChI:   InChI=1/C23H25FN4O3/c1-26-21(15-19(25-26)17-9-8-16(30-2)14-22(17)31-3)23(29)28-12-10-27(11-13-28)20-7-5-4-6-18(20)24/h4-9,14-15H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -4.5695  SlogP: 3.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646366  Sterimol/B1: 2.00591  Sterimol/B2: 4.32096  Sterimol/B3: 4.45251
  Sterimol/B4: 10.6996  Sterimol/L: 17.7108 
 
 Surface and Volume Properties
  Accessible surface: 702.44  Positive charged surface: 517.936  Negative charged surface: 184.504  Volume: 400
  Hydrophobic surface: 633.525  Hydrophilic surface: 68.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.