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PUBCHEM-ZINC06188165

 MMsINC code: MMs03589385
Type: Neutral
Formula: C21H14Cl2N2O
SMILES:   Clc1cc(-c2[nH]c3cc(ccc3n2)\C=C\c2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C21H14Cl2N2O/c22-15-6-3-13(4-7-15)1-2-14-5-9-18-19(11-14)25-21(24-18)17-12-16(23)8-10-20(17)26/h1-12,26H,(H,24,25)/b2-1+

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Potential Energy
Epot(MMFF94)=85.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.262 g/mol  logS: -8.47105  SlogP: 6.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000627845  Sterimol/B1: 2.14711  Sterimol/B2: 2.15763  Sterimol/B3: 3.49774
  Sterimol/B4: 6.40972  Sterimol/L: 21.4022 
 
 Surface and Volume Properties
  Accessible surface: 634.376  Positive charged surface: 272.762  Negative charged surface: 361.613  Volume: 339.5
  Hydrophobic surface: 564.471  Hydrophilic surface: 69.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.