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ENAMINE-ZINC06543062

 MMsINC code: MMs01669774
Type: Neutral
Formula: C20H20ClFN4O2
SMILES:   Clc1ccc(cc1)CNC(=O)CN(Cc1oc(nn1)-c1ccc(F)cc1)CC
InChI:   InChI=1/C20H20ClFN4O2/c1-2-26(12-18(27)23-11-14-3-7-16(21)8-4-14)13-19-24-25-20(28-19)15-5-9-17(22)10-6-15/h3-10H,2,11-13H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.857 g/mol  logS: -6.35213  SlogP: 4.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375899  Sterimol/B1: 2.30964  Sterimol/B2: 2.66974  Sterimol/B3: 4.27454
  Sterimol/B4: 6.66615  Sterimol/L: 23.2009 
 
 Surface and Volume Properties
  Accessible surface: 697.414  Positive charged surface: 371.942  Negative charged surface: 325.472  Volume: 364.875
  Hydrophobic surface: 564.248  Hydrophilic surface: 133.166
 
 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.