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ASINEX-ZINC06674664

 MMsINC code: MMs00442026
Type: Tautomer
Formula: C23H20N4
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)C(Nc1c3cccc1)c1ccncc1
InChI:   InChI=1/C23H20N4/c1-3-7-19-16(5-1)17-11-14-27-22(21(17)25-19)18-6-2-4-8-20(18)26-23(27)15-9-12-24-13-10-15/h1-10,12-13,22-23,25-26H,11,14H2/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -3.98671  SlogP: 4.82567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904103  Sterimol/B1: 2.63316  Sterimol/B2: 3.52931  Sterimol/B3: 4.12208
  Sterimol/B4: 9.35135  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 581.654  Positive charged surface: 383.557  Negative charged surface: 193.347  Volume: 346.5
  Hydrophobic surface: 538.607  Hydrophilic surface: 43.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs00442025
ASINEX-ZINC06674664