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IBS-ZINC05248789

 MMsINC code: MMs01934659
Type: Neutral
Formula: C23H19FN2O2
SMILES:   Fc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C23H19FN2O2/c1-15-22(17-5-3-2-4-6-17)23(26-25-15)20-12-11-19(13-21(20)27)28-14-16-7-9-18(24)10-8-16/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.415 g/mol  logS: -6.70718  SlogP: 5.74222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621976  Sterimol/B1: 3.14654  Sterimol/B2: 4.07187  Sterimol/B3: 4.49735
  Sterimol/B4: 6.60443  Sterimol/L: 18.8952 
 
 Surface and Volume Properties
  Accessible surface: 644.783  Positive charged surface: 371.291  Negative charged surface: 273.492  Volume: 356
  Hydrophobic surface: 531.919  Hydrophilic surface: 112.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.