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CHEMDIV-ZINC05051447

 MMsINC code: MMs00983550
Type: Tautomer
Formula: C21H28N6
SMILES:   n12N=C(NCCCN3C(CCCC3C)C)C=Cc1nnc2-c1ccccc1
InChI:   InChI=1/C21H28N6/c1-16-8-6-9-17(2)26(16)15-7-14-22-19-12-13-20-23-24-21(27(20)25-19)18-10-4-3-5-11-18/h3-5,10-13,16-17H,6-9,14-15H2,1-2H3,(H,22,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -4.91058  SlogP: 3.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516913  Sterimol/B1: 2.28888  Sterimol/B2: 6.0299  Sterimol/B3: 6.08898
  Sterimol/B4: 6.42776  Sterimol/L: 17.4197 
 
 Surface and Volume Properties
  Accessible surface: 663.276  Positive charged surface: 428.743  Negative charged surface: 234.533  Volume: 371.625
  Hydrophobic surface: 547.751  Hydrophilic surface: 115.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00983549
CHEMDIV-ZINC05051447