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PUBCHEM-ZINC05782351

 MMsINC code: MMs03383889
Type: Ionized
Formula: C21H17N2O2-
SMILES:   O=C([O-])c1ccc(\N=C/C=C/C=C\2/C=CN(c3c/2cccc3)C)cc1
InChI:   InChI=1/C21H18N2O2/c1-23-15-13-16(19-7-2-3-8-20(19)23)6-4-5-14-22-18-11-9-17(10-12-18)21(24)25/h2-15H,1H3,(H,24,25)/p-1/b5-4+,16-6+,22-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.379 g/mol  logS: -5.22297  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329739  Sterimol/B1: 3.63798  Sterimol/B2: 3.63961  Sterimol/B3: 4.21893
  Sterimol/B4: 6.43493  Sterimol/L: 17.0616 
 
 Surface and Volume Properties
  Accessible surface: 612.734  Positive charged surface: 332.69  Negative charged surface: 280.044  Volume: 331
  Hydrophobic surface: 488.406  Hydrophilic surface: 124.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03383888
PUBCHEM-ZINC05782351