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OTAVA-ZINC06143728

 MMsINC code: MMs02606585
Type: Tautomer
Formula: C24H23ClN4O4
SMILES:   Clc1cc(ccc1OCC)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C24H23ClN4O4/c1-2-33-19-7-6-16(13-18(19)25)22(30)20-21(17-5-3-8-26-14-17)29(24(32)23(20)31)11-4-10-28-12-9-27-15-28/h3,5-9,12-15,21,30H,2,4,10-11H2,1H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.925 g/mol  logS: -4.21068  SlogP: 4.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964537  Sterimol/B1: 3.30352  Sterimol/B2: 4.57798  Sterimol/B3: 4.61942
  Sterimol/B4: 8.9598  Sterimol/L: 17.6091 
 
 Surface and Volume Properties
  Accessible surface: 695.642  Positive charged surface: 447.714  Negative charged surface: 247.928  Volume: 424.125
  Hydrophobic surface: 512.743  Hydrophilic surface: 182.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs02606584
OTAVA-ZINC06143728