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IBS-ZINC05307543

 MMsINC code: MMs01937924
Type: Tautomer
Formula: C20H25N5
SMILES:   n12ncc(c1N=C(C)C(C)=C2N1CCN(CC1)CC)-c1ccccc1
InChI:   InChI=1/C20H25N5/c1-4-23-10-12-24(13-11-23)20-15(2)16(3)22-19-18(14-21-25(19)20)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.98052  SlogP: 3.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650728  Sterimol/B1: 2.65451  Sterimol/B2: 2.78685  Sterimol/B3: 4.25392
  Sterimol/B4: 7.99435  Sterimol/L: 17.4494 
 
 Surface and Volume Properties
  Accessible surface: 610.583  Positive charged surface: 440.381  Negative charged surface: 170.202  Volume: 347.875
  Hydrophobic surface: 559.063  Hydrophilic surface: 51.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01937923
IBS-ZINC05307543