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NCID-ZINC01715742

 MMsINC code: MMs02341524
Type: Neutral
Formula: C22H25Cl2N7O
SMILES:   Clc1cc(NC(Nc2nc(cc(n2)Nc2cc(CNCC)c(OC)cc2)C)=N)ccc1Cl
InChI:   InChI=1/C22H25Cl2N7O/c1-4-26-12-14-10-15(6-8-19(14)32-3)28-20-9-13(2)27-22(30-20)31-21(25)29-16-5-7-17(23)18(24)11-16/h5-11,26H,4,12H2,1-3H3,(H4,25,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.396 g/mol  logS: -6.78905  SlogP: 5.67869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852244  Sterimol/B1: 2.23029  Sterimol/B2: 4.56773  Sterimol/B3: 7.13437
  Sterimol/B4: 7.94281  Sterimol/L: 21.7162 
 
 Surface and Volume Properties
  Accessible surface: 789.455  Positive charged surface: 498.068  Negative charged surface: 291.387  Volume: 434
  Hydrophobic surface: 627.135  Hydrophilic surface: 162.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02341525
NCID-ZINC01715742