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PEAKDALE-ZINC01496616

 MMsINC code: MMs02610077
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1ccccc1CNC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1
InChI:   InChI=1/C20H18ClN3O4/c1-26-17-11-18(27-2)24-20(23-17)28-16-10-6-4-8-14(16)19(25)22-12-13-7-3-5-9-15(13)21/h3-11H,12H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -6.04379  SlogP: 4.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183721  Sterimol/B1: 2.55123  Sterimol/B2: 5.4695  Sterimol/B3: 6.38289
  Sterimol/B4: 8.00898  Sterimol/L: 16.5597 
 
 Surface and Volume Properties
  Accessible surface: 664.82  Positive charged surface: 415.253  Negative charged surface: 249.567  Volume: 361.625
  Hydrophobic surface: 587.409  Hydrophilic surface: 77.411
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.