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CHEMBRIDGE-ZINC01154765

 MMsINC code: MMs00673640
Type: Tautomer
Formula: C26H24N2O4
SMILES:   O(CC)c1ccc(cc1C)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C26H24N2O4/c1-3-32-21-12-11-20(14-17(21)2)24(29)22-23(19-9-5-4-6-10-19)28(26(31)25(22)30)16-18-8-7-13-27-15-18/h4-15,23,29H,3,16H2,1-2H3/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -4.91042  SlogP: 4.77252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181908  Sterimol/B1: 2.6888  Sterimol/B2: 3.38493  Sterimol/B3: 6.22637
  Sterimol/B4: 7.75207  Sterimol/L: 16.4486 
 
 Surface and Volume Properties
  Accessible surface: 641.609  Positive charged surface: 432.086  Negative charged surface: 209.523  Volume: 412.5
  Hydrophobic surface: 484.43  Hydrophilic surface: 157.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00673639
CHEMBRIDGE-ZINC01154765