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PUBCHEM-ZINC00652406

 MMsINC code: MMs02720638
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc(C)c(OC(C(=O)N\N=C(\c2ccccc2)/c2ncccc2)C)cc1
InChI:   InChI=1/C22H20ClN3O2/c1-15-14-18(23)11-12-20(15)28-16(2)22(27)26-25-21(17-8-4-3-5-9-17)19-10-6-7-13-24-19/h3-14,16H,1-2H3,(H,26,27)/b25-21-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -5.79842  SlogP: 4.37952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478504  Sterimol/B1: 3.22539  Sterimol/B2: 3.59965  Sterimol/B3: 4.13566
  Sterimol/B4: 9.01322  Sterimol/L: 19.0303 
 
 Surface and Volume Properties
  Accessible surface: 679.395  Positive charged surface: 358.518  Negative charged surface: 320.877  Volume: 374.75
  Hydrophobic surface: 601.148  Hydrophilic surface: 78.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.