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COMGENEX-ZINC04459342

 MMsINC code: MMs01140434
Type: Neutral
Formula: C25H21FN2O
SMILES:   Fc1cc2c(nc(cc2C(=O)NC(Cc2ccccc2)c2ccccc2)C)cc1
InChI:   InChI=1/C25H21FN2O/c1-17-14-22(21-16-20(26)12-13-23(21)27-17)25(29)28-24(19-10-6-3-7-11-19)15-18-8-4-2-5-9-18/h2-14,16,24H,15H2,1H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.454 g/mol  logS: -6.32519  SlogP: 5.49159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277098  Sterimol/B1: 2.38308  Sterimol/B2: 4.98076  Sterimol/B3: 7.72234
  Sterimol/B4: 8.79541  Sterimol/L: 13.3515 
 
 Surface and Volume Properties
  Accessible surface: 655.679  Positive charged surface: 353.094  Negative charged surface: 297.543  Volume: 377.75
  Hydrophobic surface: 622.41  Hydrophilic surface: 33.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.