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ENAMINE-ZINC06589981

 MMsINC code: MMs01681094
Type: Tautomer
Formula: C25H24N6
SMILES:   [nH]1c2c(nc1C1(C3N(CCCC3)c3n(nc(c3C1)C)-c1ccccc1)C#N)cccc2
InChI:   InChI=1/C25H24N6/c1-17-19-15-25(16-26,24-27-20-11-5-6-12-21(20)28-24)22-13-7-8-14-30(22)23(19)31(29-17)18-9-3-2-4-10-18/h2-6,9-12,22H,7-8,13-15H2,1H3,(H,27,28)/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.509 g/mol  logS: -5.23625  SlogP: 4.43357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491021  Sterimol/B1: 2.06669  Sterimol/B2: 2.61686  Sterimol/B3: 7.54205
  Sterimol/B4: 9.77119  Sterimol/L: 14.4821 
 
 Surface and Volume Properties
  Accessible surface: 640.775  Positive charged surface: 386.661  Negative charged surface: 254.115  Volume: 397.875
  Hydrophobic surface: 551.696  Hydrophilic surface: 89.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01681093
ENAMINE-ZINC06589981