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PUBCHEM-ZINC02794700

 MMsINC code: MMs02928408
Type: Neutral
Formula: C18H17Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1OCc1oc(cc1)C(=O)N(Cc1n(ncc1)C)C
InChI:   InChI=1/C18H17Cl2N3O3/c1-22(10-13-7-8-21-23(13)2)18(24)17-6-4-14(26-17)11-25-16-5-3-12(19)9-15(16)20/h3-9H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.258 g/mol  logS: -4.86724  SlogP: 5.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779798  Sterimol/B1: 2.40328  Sterimol/B2: 3.05855  Sterimol/B3: 5.39759
  Sterimol/B4: 7.97411  Sterimol/L: 18.4152 
 
 Surface and Volume Properties
  Accessible surface: 645.536  Positive charged surface: 360.919  Negative charged surface: 284.616  Volume: 347
  Hydrophobic surface: 576.863  Hydrophilic surface: 68.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.