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PUBCHEM-ZINC01773002

 MMsINC code: MMs02820474
Type: Neutral
Formula: C23H18Cl2N2O
SMILES:   Clc1ccccc1COc1ccc(Nc2cc(nc3c2cc(Cl)cc3)C)cc1
InChI:   InChI=1/C23H18Cl2N2O/c1-15-12-23(20-13-17(24)6-11-22(20)26-15)27-18-7-9-19(10-8-18)28-14-16-4-2-3-5-21(16)25/h2-13H,14H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.316 g/mol  logS: -7.19399  SlogP: 7.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257333  Sterimol/B1: 2.06949  Sterimol/B2: 2.10604  Sterimol/B3: 4.77202
  Sterimol/B4: 8.4976  Sterimol/L: 20.3727 
 
 Surface and Volume Properties
  Accessible surface: 668.573  Positive charged surface: 317.379  Negative charged surface: 346.107  Volume: 377
  Hydrophobic surface: 636.25  Hydrophilic surface: 32.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.