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PUBCHEM-ZINC05934622

 MMsINC code: MMs03452318
Type: Neutral
Formula: C22H18N2O3
SMILES:   Oc1ccc(O)cc1CCN1C(=Nc2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C22H18N2O3/c25-17-10-11-20(26)16(14-17)12-13-24-21(15-6-2-1-3-7-15)23-19-9-5-4-8-18(19)22(24)27/h1-11,14,25-26H,12-13H2

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Potential Energy
Epot(MMFF94)=92.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -4.95883  SlogP: 3.87457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576545  Sterimol/B1: 2.27547  Sterimol/B2: 3.42147  Sterimol/B3: 3.46146
  Sterimol/B4: 9.39229  Sterimol/L: 16.1889 
 
 Surface and Volume Properties
  Accessible surface: 596.435  Positive charged surface: 350.609  Negative charged surface: 245.827  Volume: 340.375
  Hydrophobic surface: 472.037  Hydrophilic surface: 124.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.