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PUBCHEM-ZINC06321428

 MMsINC code: MMs03673182
Type: Neutral
Formula: C22H18Cl2N2O2
SMILES:   ClCc1cc(\C=N\c2cc(\N=C\c3cc(ccc3O)CCl)ccc2)c(O)cc1
InChI:   InChI=1/C22H18Cl2N2O2/c23-11-15-4-6-21(27)17(8-15)13-25-19-2-1-3-20(10-19)26-14-18-9-16(12-24)5-7-22(18)28/h1-10,13-14,27-28H,11-12H2/b25-13+,26-14+

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Potential Energy
Epot(MMFF94)=106.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.304 g/mol  logS: -5.98814  SlogP: 6.6094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281826  Sterimol/B1: 2.56518  Sterimol/B2: 3.42012  Sterimol/B3: 3.42389
  Sterimol/B4: 7.23006  Sterimol/L: 22.4515 
 
 Surface and Volume Properties
  Accessible surface: 702.837  Positive charged surface: 376.893  Negative charged surface: 325.944  Volume: 377.125
  Hydrophobic surface: 442.484  Hydrophilic surface: 260.353
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.