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IBS-ZINC02259504

 MMsINC code: MMs01817290
Type: Tautomer
Formula: C25H23N3
SMILES:   n1c2c(n(C(C)C)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C25H23N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-15,17H,16H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.48 g/mol  logS: -8.27487  SlogP: 6.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170216  Sterimol/B1: 2.57336  Sterimol/B2: 4.74817  Sterimol/B3: 7.25675
  Sterimol/B4: 7.30463  Sterimol/L: 15.9574 
 
 Surface and Volume Properties
  Accessible surface: 644.936  Positive charged surface: 354.364  Negative charged surface: 269.089  Volume: 376.875
  Hydrophobic surface: 578.837  Hydrophilic surface: 66.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01817289
IBS-ZINC02259504