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NCID-ZINC05069014

 MMsINC code: MMs02436909
Type: Neutral
Formula: C22H22Cl4N2O2
SMILES:   Clc1cc(Cl)cc(\C=N/CC2CCC(CC2)C\N=C/c2cc(Cl)cc(Cl)c2O)c1O
InChI:   InChI=1/C22H22Cl4N2O2/c23-17-5-15(21(29)19(25)7-17)11-27-9-13-1-2-14(4-3-13)10-28-12-16-6-18(24)8-20(26)22(16)30/h5-8,11-14,29-30H,1-4,9-10H2/b27-11-,28-12-/t13-,14+

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Potential Energy
Epot(MMFF94)=184.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.242 g/mol  logS: -6.70282  SlogP: 7.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141993  Sterimol/B1: 4.39582  Sterimol/B2: 4.6701  Sterimol/B3: 5.02966
  Sterimol/B4: 6.49725  Sterimol/L: 17.6794 
 
 Surface and Volume Properties
  Accessible surface: 699.028  Positive charged surface: 342.78  Negative charged surface: 356.248  Volume: 415.5
  Hydrophobic surface: 566.725  Hydrophilic surface: 132.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.