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NCID-ZINC01719149

 MMsINC code: MMs02344347
Type: Tautomer
Formula: C22H29FN6
SMILES:   Fc1ccc(cc1)-c1nc2nc(N)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C22H29FN6/c1-4-29(5-2)12-6-7-15(3)26-18-13-20(24)28-22-21(18)25-14-19(27-22)16-8-10-17(23)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(H3,24,26,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.514 g/mol  logS: -4.93738  SlogP: 4.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111792  Sterimol/B1: 2.39072  Sterimol/B2: 3.8627  Sterimol/B3: 7.36074
  Sterimol/B4: 8.38544  Sterimol/L: 17.9376 
 
 Surface and Volume Properties
  Accessible surface: 721.084  Positive charged surface: 497.968  Negative charged surface: 217.554  Volume: 397.5
  Hydrophobic surface: 520.315  Hydrophilic surface: 200.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02344346
NCID-ZINC01719149