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COMGENEX-ZINC06870234

 MMsINC code: MMs01218291
Type: Neutral
Formula: C20H20F2N2O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1)C(=O)CC
InChI:   InChI=1/C20H20F2N2O2/c1-2-20(25)24(12-15-8-9-16(21)10-18(15)22)13-17-11-19(23-26-17)14-6-4-3-5-7-14/h3-10,17H,2,11-13H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.388 g/mol  logS: -4.58167  SlogP: 4.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677374  Sterimol/B1: 2.29945  Sterimol/B2: 3.5947  Sterimol/B3: 3.74526
  Sterimol/B4: 9.8111  Sterimol/L: 17.703 
 
 Surface and Volume Properties
  Accessible surface: 606.089  Positive charged surface: 348.305  Negative charged surface: 257.785  Volume: 335.75
  Hydrophobic surface: 525.35  Hydrophilic surface: 80.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.