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COMGENEX-ZINC06739691

 MMsINC code: MMs01198567
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N2O3/c24-21(23-14-6-7-14)10-16(13-5-8-19-20(9-13)26-12-25-19)17-11-22-18-4-2-1-3-15(17)18/h1-5,8-9,11,14,16,22H,6-7,10,12H2,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -3.91424  SlogP: 3.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160695  Sterimol/B1: 2.49541  Sterimol/B2: 3.32923  Sterimol/B3: 5.96534
  Sterimol/B4: 9.41981  Sterimol/L: 16.379 
 
 Surface and Volume Properties
  Accessible surface: 617.947  Positive charged surface: 395.704  Negative charged surface: 219.476  Volume: 331.75
  Hydrophobic surface: 446.144  Hydrophilic surface: 171.803
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.