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ENAMINE-ZINC06944727

 MMsINC code: MMs01715754
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccc(NC(=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C20H18ClN3O3/c1-13-19(14(2)24(23-13)17-6-4-3-5-7-17)20(26)27-12-18(25)22-16-10-8-15(21)9-11-16/h3-11H,12H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.27802  SlogP: 3.93804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087473  Sterimol/B1: 2.24841  Sterimol/B2: 4.01268  Sterimol/B3: 4.67472
  Sterimol/B4: 7.3151  Sterimol/L: 20.2743 
 
 Surface and Volume Properties
  Accessible surface: 667.813  Positive charged surface: 336.105  Negative charged surface: 331.707  Volume: 351.375
  Hydrophobic surface: 571.273  Hydrophilic surface: 96.54
 
 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.