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CHEMBLOCK-ZINC04632320

 MMsINC code: MMs00567393
Type: Neutral
Formula: C20H20N4O5
SMILES:   O(C)c1c(OC)cc(NC(=O)C2n3c4c(nc3NC(=O)C2)cccc4)cc1OC
InChI:   InChI=1/C20H20N4O5/c1-27-15-8-11(9-16(28-2)18(15)29-3)21-19(26)14-10-17(25)23-20-22-12-6-4-5-7-13(12)24(14)20/h4-9,14H,10H2,1-3H3,(H,21,26)(H,22,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -4.68075  SlogP: 2.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173651  Sterimol/B1: 2.37033  Sterimol/B2: 3.50883  Sterimol/B3: 6.30177
  Sterimol/B4: 7.86946  Sterimol/L: 15.556 
 
 Surface and Volume Properties
  Accessible surface: 631.834  Positive charged surface: 458.862  Negative charged surface: 172.972  Volume: 354.625
  Hydrophobic surface: 471.123  Hydrophilic surface: 160.711
 
 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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Ions/Tautomers related molecules: no related molecules available.