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ENAMINE-ZINC03337396

 MMsINC code: MMs01380754
Type: Neutral
Formula: C20H20ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)-c1cc(C)c(cc1C)C)-c1ccccc1
InChI:   InChI=1/C20H20ClN3O/c1-13-9-15(3)17(10-14(13)2)18-11-19(22-20(25)12-21)24(23-18)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -6.63436  SlogP: 4.64186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061038  Sterimol/B1: 3.60734  Sterimol/B2: 3.70373  Sterimol/B3: 5.08519
  Sterimol/B4: 8.27002  Sterimol/L: 15.8356 
 
 Surface and Volume Properties
  Accessible surface: 621.825  Positive charged surface: 323.673  Negative charged surface: 298.153  Volume: 340.75
  Hydrophobic surface: 509.362  Hydrophilic surface: 112.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.