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ASINEX-ZINC01330452

 MMsINC code: MMs00237255
Type: Neutral
Formula: C23H23ClN4O3
SMILES:   ClC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1cc2cc(OCC)ccc2nc1O
InChI:   InChI=1/C23H23ClN4O3/c1-2-30-16-6-7-19-14(10-16)11-18(23(29)26-19)21-22(25-12-17-4-3-9-31-17)28-13-15(24)5-8-20(28)27-21/h5-8,10-11,13,17,25H,2-4,9,12H2,1H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.915 g/mol  logS: -5.55991  SlogP: 4.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689522  Sterimol/B1: 2.52043  Sterimol/B2: 4.9461  Sterimol/B3: 5.46909
  Sterimol/B4: 8.16788  Sterimol/L: 19.2668 
 
 Surface and Volume Properties
  Accessible surface: 729.713  Positive charged surface: 446.529  Negative charged surface: 277.519  Volume: 401.375
  Hydrophobic surface: 596.429  Hydrophilic surface: 133.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.