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ENAMINE-ZINC00731420

 MMsINC code: MMs01235570
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C21H18ClN3O3/c1-27-20-11-16(12-24-25-21(26)17-3-2-10-23-13-17)6-9-19(20)28-14-15-4-7-18(22)8-5-15/h2-13H,14H2,1H3,(H,25,26)/b24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -4.88296  SlogP: 4.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188683  Sterimol/B1: 2.2534  Sterimol/B2: 3.61747  Sterimol/B3: 3.624
  Sterimol/B4: 8.43215  Sterimol/L: 23.7889 
 
 Surface and Volume Properties
  Accessible surface: 701.101  Positive charged surface: 423.984  Negative charged surface: 277.117  Volume: 365.625
  Hydrophobic surface: 594.024  Hydrophilic surface: 107.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.