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PUBCHEM-ZINC03658941

 MMsINC code: MMs03035595
Type: Neutral
Formula: C26H23FN2O2
SMILES:   Fc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OCC)cc1
InChI:   InChI=1/C26H23FN2O2/c1-2-31-20-13-9-17(10-14-20)25-24-22(21-5-3-4-6-23(21)28-24)15-16-29(25)26(30)18-7-11-19(27)12-8-18/h3-14,25,28H,2,15-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.48 g/mol  logS: -6.26008  SlogP: 5.58907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235989  Sterimol/B1: 3.78695  Sterimol/B2: 4.57992  Sterimol/B3: 4.94927
  Sterimol/B4: 9.90336  Sterimol/L: 15.8713 
 
 Surface and Volume Properties
  Accessible surface: 681.078  Positive charged surface: 392.995  Negative charged surface: 282.216  Volume: 395.875
  Hydrophobic surface: 604.355  Hydrophilic surface: 76.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.