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CHEMBLOCK-ZINC01057207

 MMsINC code: MMs00511380
Type: Neutral
Formula: C25H21FN2O2
SMILES:   Fc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H21FN2O2/c1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.453 g/mol  logS: -5.93287  SlogP: 5.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276025  Sterimol/B1: 2.39086  Sterimol/B2: 4.56512  Sterimol/B3: 4.67965
  Sterimol/B4: 11.9162  Sterimol/L: 14.6028 
 
 Surface and Volume Properties
  Accessible surface: 641.807  Positive charged surface: 378.627  Negative charged surface: 257.467  Volume: 375.875
  Hydrophobic surface: 585.219  Hydrophilic surface: 56.588
 
 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.