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COMGENEX-ZINC04382263

 MMsINC code: MMs01135760
Type: Neutral
Formula: C21H17F3N4O2
SMILES:   Fc1cc(F)ccc1NC(=O)N1CC2=C(N=C(NC2=O)Cc2cc(F)ccc2)CC1
InChI:   InChI=1/C21H17F3N4O2/c22-13-3-1-2-12(8-13)9-19-25-17-6-7-28(11-15(17)20(29)27-19)21(30)26-18-5-4-14(23)10-16(18)24/h1-5,8,10H,6-7,9,11H2,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.387 g/mol  logS: -5.45172  SlogP: 3.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670208  Sterimol/B1: 2.41924  Sterimol/B2: 3.02341  Sterimol/B3: 5.97677
  Sterimol/B4: 6.87479  Sterimol/L: 18.4583 
 
 Surface and Volume Properties
  Accessible surface: 643.705  Positive charged surface: 371.726  Negative charged surface: 271.979  Volume: 351.125
  Hydrophobic surface: 532.336  Hydrophilic surface: 111.369
 
 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.