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NCID-ZINC05437503

 MMsINC code: MMs02462075
Type: Tautomer
Formula: C34H32Cl2N4
SMILES:   Clc1cc2nc3c(cccc3)c(NCCCCCCCCNc3c4c(nc5c3cccc5)cc(Cl)cc4)c2c
c1
InChI:   InChI=1/C34H32Cl2N4/c35-23-15-17-27-31(21-23)39-29-13-7-5-11-25(29)33(27)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-22-24(36)16-18-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20H2,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.564 g/mol  logS: -10.9487  SlogP: 10.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149215  Sterimol/B1: 3.16995  Sterimol/B2: 3.23493  Sterimol/B3: 3.3256
  Sterimol/B4: 10.8655  Sterimol/L: 23.7203 
 
 Surface and Volume Properties
  Accessible surface: 932.468  Positive charged surface: 510.973  Negative charged surface: 404.739  Volume: 551
  Hydrophobic surface: 846.717  Hydrophilic surface: 85.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02462074
NCID-ZINC05437503