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CHEMBRIDGE-ZINC01168961

MMsINC code: MMs00678791

Type: Neutral
Formula: C22H18ClN3O
SMILES:   Clc1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C22H18ClN3O/c1-14-5-6-16-9-12-18(22(27)21(16)25-14)20(15-7-10-17(23)11-8-15)26-19-4-2-3-13-24-19/h2-13,20,27H,1H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.859 g/mol  logS: -5.04453  SlogP: 5.59422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164782  Sterimol/B1: 2.48839  Sterimol/B2: 4.86105  Sterimol/B3: 6.05576
  Sterimol/B4: 7.42653  Sterimol/L: 16.5294 
 
 Surface and Volume Properties
  Accessible surface: 623.404  Positive charged surface: 337.565  Negative charged surface: 280.271  Volume: 351.25
  Hydrophobic surface: 551.752  Hydrophilic surface: 71.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.