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ENAMINE-ZINC03321890

 MMsINC code: MMs01370632
Type: Tautomer
Formula: C23H18N2O2
SMILES:   O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1
InChI:   InChI=1/C23H18N2O2/c1-16-9-5-8-14-21(16)25-22(26)19-13-7-6-12-18(19)20(23(25)27)15-24-17-10-3-2-4-11-17/h2-15,24H,1H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -5.79202  SlogP: 4.63502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816569  Sterimol/B1: 2.23315  Sterimol/B2: 4.54155  Sterimol/B3: 6.12978
  Sterimol/B4: 7.41233  Sterimol/L: 16.8656 
 
 Surface and Volume Properties
  Accessible surface: 599.537  Positive charged surface: 307.964  Negative charged surface: 291.572  Volume: 344.625
  Hydrophobic surface: 545.015  Hydrophilic surface: 54.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01370631
ENAMINE-ZINC03321890