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CHEMBLOCK-ZINC04558129

 MMsINC code: MMs00556842
Type: Neutral
Formula: C21H14Cl2N2O
SMILES:   Clc1cc(Cl)cc(\C=C(\c2ccccc2)/c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C21H14Cl2N2O/c22-15-10-14(20(26)17(23)12-15)11-16(13-6-2-1-3-7-13)21-24-18-8-4-5-9-19(18)25-21/h1-12,26H,(H,24,25)/b16-11+

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Potential Energy
Epot(MMFF94)=99.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.262 g/mol  logS: -6.7678  SlogP: 5.98149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658667  Sterimol/B1: 2.41684  Sterimol/B2: 3.28832  Sterimol/B3: 4.57075
  Sterimol/B4: 9.0763  Sterimol/L: 15.8658 
 
 Surface and Volume Properties
  Accessible surface: 596.637  Positive charged surface: 287.342  Negative charged surface: 309.295  Volume: 340.625
  Hydrophobic surface: 527.148  Hydrophilic surface: 69.489
 
 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.