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IBS-ZINC04338185

 MMsINC code: MMs01885227
Type: Tautomer
Formula: C20H25N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C2CCCCC2)c2c1cccc2
InChI:   InChI=1/C20H25N5/c1-2-6-15(7-3-1)24-10-12-25(13-11-24)20-19-18(21-14-22-20)16-8-4-5-9-17(16)23-19/h4-5,8-9,14-15,23H,1-3,6-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.14966  SlogP: 3.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477882  Sterimol/B1: 3.56588  Sterimol/B2: 3.71522  Sterimol/B3: 3.76556
  Sterimol/B4: 7.34356  Sterimol/L: 17.6384 
 
 Surface and Volume Properties
  Accessible surface: 593.638  Positive charged surface: 438.644  Negative charged surface: 149.151  Volume: 337.25
  Hydrophobic surface: 504.351  Hydrophilic surface: 89.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01885226
IBS-ZINC04338185