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CHEMBRIDGE-ZINC04688530

 MMsINC code: MMs00777018
Type: Neutral
Formula: C21H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)Cc1ccncc1)C
InChI:   InChI=1/C21H18Cl2N2O2/c1-14(27-20-7-4-17(22)13-19(20)23)21(26)25-18-5-2-15(3-6-18)12-16-8-10-24-11-9-16/h2-11,13-14H,12H2,1H3,(H,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.293 g/mol  logS: -6.08572  SlogP: 5.38517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495617  Sterimol/B1: 2.25074  Sterimol/B2: 3.15522  Sterimol/B3: 5.63594
  Sterimol/B4: 5.83608  Sterimol/L: 20.7837 
 
 Surface and Volume Properties
  Accessible surface: 668.4  Positive charged surface: 354.937  Negative charged surface: 313.463  Volume: 364.75
  Hydrophobic surface: 592.487  Hydrophilic surface: 75.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.