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COMGENEX-ZINC06696067

 MMsINC code: MMs01187794
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccc(cc1)C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C24H21FN4O2/c1-31-19-12-8-16(9-13-19)22-28-21-5-3-2-4-20(21)23(29-22)26-14-15-27-24(30)17-6-10-18(25)11-7-17/h2-13H,14-15H2,1H3,(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)=97.782 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: 0.00463087  Sterimol/B1: 2.37597  Sterimol/B2: 2.37618  Sterimol/B3: 2.50759
  Sterimol/B4: 13.8207  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 723.966  Positive charged surface: 427.372  Negative charged surface: 285.489  Volume: 396
  Hydrophobic surface: 624.18  Hydrophilic surface: 99.786
 
 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.