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CHEMBRIDGE-ZINC00717639

 MMsINC code: MMs00641916
Type: Neutral
Formula: C22H18N2O3
SMILES:   O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H18N2O3/c1-27-22(26)16-13-11-15(12-14-16)20-23-19-10-6-5-9-18(19)21(25)24(20)17-7-3-2-4-8-17/h2-14,20,23H,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=117.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.22454  SlogP: 4.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188185  Sterimol/B1: 3.56403  Sterimol/B2: 4.51472  Sterimol/B3: 5.69558
  Sterimol/B4: 8.35143  Sterimol/L: 13.9493 
 
 Surface and Volume Properties
  Accessible surface: 602.108  Positive charged surface: 363.459  Negative charged surface: 238.649  Volume: 341.75
  Hydrophobic surface: 515.255  Hydrophilic surface: 86.853
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.