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COMGENEX-ZINC06735457

 MMsINC code: MMs01197739
Type: Neutral
Formula: C25H21FN2O3
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1cc2OCOc2cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H21FN2O3/c26-18-5-3-4-17(11-18)20(21-14-27-22-7-2-1-6-19(21)22)12-25(29)28-13-16-8-9-23-24(10-16)31-15-30-23/h1-11,14,20,27H,12-13,15H2,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.452 g/mol  logS: -5.42474  SlogP: 5.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954865  Sterimol/B1: 2.31042  Sterimol/B2: 2.69371  Sterimol/B3: 5.71272
  Sterimol/B4: 9.4882  Sterimol/L: 19.226 
 
 Surface and Volume Properties
  Accessible surface: 702.235  Positive charged surface: 416.68  Negative charged surface: 280.839  Volume: 387.875
  Hydrophobic surface: 565.747  Hydrophilic surface: 136.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.