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NCID-ZINC01560989

 MMsINC code: MMs02223248
Type: Tautomer
Formula: C28H36N6
SMILES:   n1c2c(ccc(N)c2)c(NCCCCCCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C28H36N6/c1-19-15-25(23-11-9-21(29)17-27(23)33-19)31-13-7-5-3-4-6-8-14-32-26-16-20(2)34-28-18-22(30)10-12-24(26)28/h9-12,15-18H,3-8,13-14,29-30H2,1-2H3,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.638 g/mol  logS: -5.85528  SlogP: 6.42884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00412953  Sterimol/B1: 1.969  Sterimol/B2: 2.37699  Sterimol/B3: 2.51548
  Sterimol/B4: 9.7185  Sterimol/L: 27.4578 
 
 Surface and Volume Properties
  Accessible surface: 867.472  Positive charged surface: 613.37  Negative charged surface: 242.917  Volume: 476
  Hydrophobic surface: 688.637  Hydrophilic surface: 178.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02223247
NCID-ZINC01560989