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OTAVA-ZINC06143728

 MMsINC code: MMs02606588
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)=120.878 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: 0.0657942  Sterimol/B1: 3.36331  Sterimol/B2: 3.70266  Sterimol/B3: 4.89618
  Sterimol/B4: 7.0474  Sterimol/L: 20.3284 
 
 Surface and Volume Properties
  Accessible surface: 724.759  Positive charged surface: 466.237  Negative charged surface: 258.522  Volume: 421.625
  Hydrophobic surface: 570.279  Hydrophilic surface: 154.48
 
 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