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ENAMINE-ZINC03394097

 MMsINC code: MMs01415574
Type: Neutral
Formula: C20H20ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)-c1ccc(cc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C20H20ClN3O/c1-14(2)15-8-10-16(11-9-15)18-12-19(22-20(25)13-21)24(23-18)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -6.71696  SlogP: 4.84  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314837  Sterimol/B1: 2.35069  Sterimol/B2: 4.89238  Sterimol/B3: 5.68298
  Sterimol/B4: 7.73741  Sterimol/L: 17.0097 
 
 Surface and Volume Properties
  Accessible surface: 635.33  Positive charged surface: 333.514  Negative charged surface: 301.817  Volume: 342.125
  Hydrophobic surface: 479.304  Hydrophilic surface: 156.026
 
 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.