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ENAMINE-ZINC02663524

 MMsINC code: MMs01283809
Type: Neutral
Formula: C20H18Cl2N4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)COc1ccc(Cl)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H18Cl2N4O2/c1-13-3-7-16(8-4-13)26-20(22)18(14(2)25-26)11-23-24-19(27)12-28-17-9-5-15(21)6-10-17/h3-11H,12H2,1-2H3,(H,24,27)/b23-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.296 g/mol  logS: -6.33603  SlogP: 4.32504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820701  Sterimol/B1: 2.49207  Sterimol/B2: 2.70467  Sterimol/B3: 2.832
  Sterimol/B4: 9.24447  Sterimol/L: 22.8424 
 
 Surface and Volume Properties
  Accessible surface: 711.855  Positive charged surface: 355.996  Negative charged surface: 355.859  Volume: 373
  Hydrophobic surface: 615.946  Hydrophilic surface: 95.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.