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KEYORGANICS-ZINC01385147

 MMsINC code: MMs02095751
Type: Neutral
Formula: C28H23FN2O2
SMILES:   Fc1ccccc1Cn1c-2c(CCc3c-2nc2c(c3)c(OC)ccc2OC)c2c1cccc2
InChI:   InChI=1/C28H23FN2O2/c1-32-24-13-14-25(33-2)27-21(24)15-17-11-12-20-19-8-4-6-10-23(19)31(28(20)26(17)30-27)16-18-7-3-5-9-22(18)29/h3-10,13-15H,11-12,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.502 g/mol  logS: -6.90385  SlogP: 6.42604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121633  Sterimol/B1: 3.6725  Sterimol/B2: 4.37128  Sterimol/B3: 4.78642
  Sterimol/B4: 7.7137  Sterimol/L: 16.602 
 
 Surface and Volume Properties
  Accessible surface: 683.863  Positive charged surface: 466.916  Negative charged surface: 204.895  Volume: 415.625
  Hydrophobic surface: 654.653  Hydrophilic surface: 29.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.