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PUBCHEM-ZINC02513477

 MMsINC code: MMs02891356
Type: Neutral
Formula: C22H19ClN2O2
SMILES:   Clc1ccc(cc1)COc1cc(ccc1)\C=N\NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H19ClN2O2/c1-16-5-9-19(10-6-16)22(26)25-24-14-18-3-2-4-21(13-18)27-15-17-7-11-20(23)12-8-17/h2-14H,15H2,1H3,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.859 g/mol  logS: -6.56464  SlogP: 5.25772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156917  Sterimol/B1: 3.53379  Sterimol/B2: 3.61706  Sterimol/B3: 3.61965
  Sterimol/B4: 7.08522  Sterimol/L: 23.5378 
 
 Surface and Volume Properties
  Accessible surface: 695.199  Positive charged surface: 354.692  Negative charged surface: 340.507  Volume: 365
  Hydrophobic surface: 608.767  Hydrophilic surface: 86.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.