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CHEMBRIDGE-ZINC02501875

 MMsINC code: MMs00711956
Type: Tautomer
Formula: C26H21FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(OCC=C)c
c1
InChI:   InChI=1/C26H21FN2O4/c1-2-14-33-21-11-7-18(8-12-21)23-22(24(30)19-5-9-20(27)10-6-19)25(31)26(32)29(23)16-17-4-3-13-28-15-17/h2-13,15,23,30H,1,14,16H2/b24-22+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.462 g/mol  logS: -5.21395  SlogP: 4.7693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134346  Sterimol/B1: 2.16319  Sterimol/B2: 3.04936  Sterimol/B3: 5.78773
  Sterimol/B4: 9.85547  Sterimol/L: 16.8963 
 
 Surface and Volume Properties
  Accessible surface: 674.341  Positive charged surface: 399.468  Negative charged surface: 274.872  Volume: 409.5
  Hydrophobic surface: 501.963  Hydrophilic surface: 172.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00711953
CHEMBRIDGE-ZINC02501875