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PUBCHEM-ZINC01749402

 MMsINC code: MMs02819895
Type: Neutral
Formula: C22H22N2O3
SMILES:   O(C(=O)C(NC(=O)\C=C\c1ccccc1)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C22H22N2O3/c1-2-27-22(26)20(14-17-15-23-19-11-7-6-10-18(17)19)24-21(25)13-12-16-8-4-3-5-9-16/h3-13,15,20,23H,2,14H2,1H3,(H,24,25)/b13-12+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.89148  SlogP: 3.47167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102481  Sterimol/B1: 2.56172  Sterimol/B2: 3.7416  Sterimol/B3: 4.46381
  Sterimol/B4: 11.6048  Sterimol/L: 16.6755 
 
 Surface and Volume Properties
  Accessible surface: 682.628  Positive charged surface: 394.096  Negative charged surface: 283.991  Volume: 359.75
  Hydrophobic surface: 555.324  Hydrophilic surface: 127.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.