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NCID-ZINC01757189

 MMsINC code: MMs02365305
Type: Neutral
Formula: C26H28Cl2N6O2
SMILES:   ClCCNCc1cc(Nc2nc(nc3c2cccc3)Nc2cc(CNCCCl)c(O)cc2)ccc1O
InChI:   InChI=1/C26H28Cl2N6O2/c27-9-11-29-15-17-13-19(5-7-23(17)35)31-25-21-3-1-2-4-22(21)33-26(34-25)32-20-6-8-24(36)18(14-20)16-30-12-10-28/h1-8,13-14,29-30,35-36H,9-12,15-16H2,(H2,31,32,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.456 g/mol  logS: -6.57572  SlogP: 5.7178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425301  Sterimol/B1: 3.08401  Sterimol/B2: 3.34546  Sterimol/B3: 3.42677
  Sterimol/B4: 13.7805  Sterimol/L: 19.2568 
 
 Surface and Volume Properties
  Accessible surface: 860.224  Positive charged surface: 510.533  Negative charged surface: 344.512  Volume: 481.375
  Hydrophobic surface: 547.052  Hydrophilic surface: 313.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02365306
NCID-ZINC01757189