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ASINEX-ZINC00824843

 MMsINC code: MMs00182474
Type: Neutral
Formula: C21H18Cl2N2O2
SMILES:   Clc1ccc(cc1)C(O)(C(=O)NNc1ccccc1C)c1ccc(Cl)cc1
InChI:   InChI=1/C21H18Cl2N2O2/c1-14-4-2-3-5-19(14)24-25-20(26)21(27,15-6-10-17(22)11-7-15)16-8-12-18(23)13-9-16/h2-13,24,27H,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.293 g/mol  logS: -6.24657  SlogP: 4.99252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164235  Sterimol/B1: 2.68653  Sterimol/B2: 4.18957  Sterimol/B3: 5.70084
  Sterimol/B4: 9.08491  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 652.639  Positive charged surface: 285.918  Negative charged surface: 366.722  Volume: 361.75
  Hydrophobic surface: 599.96  Hydrophilic surface: 52.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.