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NCID-ZINC01704747

 MMsINC code: MMs02333462
Type: Neutral
Formula: C32H31N5O5
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc(NC(OCC)=O)cc(NC(c3ccccc3)c3cccc
c3)c2nc1
InChI:   InChI=1/C32H31N5O5/c1-5-42-32(38)37-27-18-23(34-28(20-12-8-6-9-13-20)21-14-10-7-11-15-21)29-31(36-27)35-24(19-33-29)22-16-25(39-2)30(41-4)26(17-22)40-3/h6-19,28H,5H2,1-4H3,(H2,34,35,36,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.63 g/mol  logS: -7.93152  SlogP: 6.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819323  Sterimol/B1: 2.29446  Sterimol/B2: 4.25524  Sterimol/B3: 6.28718
  Sterimol/B4: 15.3248  Sterimol/L: 19.7236 
 
 Surface and Volume Properties
  Accessible surface: 941.522  Positive charged surface: 671.534  Negative charged surface: 263.743  Volume: 536.875
  Hydrophobic surface: 774.26  Hydrophilic surface: 167.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.