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COMGENEX-ZINC04375077

 MMsINC code: MMs01133784
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCc2ccccc2)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C25H22FN3O2/c1-31-22-9-5-8-19(16-22)23-17-24(29(28-23)21-12-10-20(26)11-13-21)25(30)27-15-14-18-6-3-2-4-7-18/h2-13,16-17H,14-15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.40775  SlogP: 4.65947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325929  Sterimol/B1: 3.42069  Sterimol/B2: 3.94659  Sterimol/B3: 4.11051
  Sterimol/B4: 10.1401  Sterimol/L: 21.5342 
 
 Surface and Volume Properties
  Accessible surface: 722.527  Positive charged surface: 423.292  Negative charged surface: 299.235  Volume: 401.125
  Hydrophobic surface: 664.264  Hydrophilic surface: 58.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.