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COMGENEX-ZINC06713598

 MMsINC code: MMs01192449
Type: Neutral
Formula: C25H21F2N3O
SMILES:   Fc1cc(F)ccc1-n1c(cc(C(=O)NCCc2ncccc2)c1C)-c1ccccc1
InChI:   InChI=1/C25H21F2N3O/c1-17-21(25(31)29-14-12-20-9-5-6-13-28-20)16-24(18-7-3-2-4-8-18)30(17)23-11-10-19(26)15-22(23)27/h2-11,13,15-16H,12,14H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.459 g/mol  logS: -5.71478  SlogP: 5.09839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356118  Sterimol/B1: 1.969  Sterimol/B2: 3.64209  Sterimol/B3: 3.84572
  Sterimol/B4: 9.52767  Sterimol/L: 20.1197 
 
 Surface and Volume Properties
  Accessible surface: 696.413  Positive charged surface: 391.821  Negative charged surface: 304.592  Volume: 394.125
  Hydrophobic surface: 645.68  Hydrophilic surface: 50.733
 
 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.