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COMGENEX-ZINC06871062

 MMsINC code: MMs01218577
Type: Neutral
Formula: C20H20F2N2O2
SMILES:   Fc1ccccc1CN(CC1ON=C(C1)c1cc(F)ccc1)C(=O)CC
InChI:   InChI=1/C20H20F2N2O2/c1-2-20(25)24(12-15-6-3-4-9-18(15)22)13-17-11-19(23-26-17)14-7-5-8-16(21)10-14/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)=72.5374 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: 0.0685863  Sterimol/B1: 2.30401  Sterimol/B2: 3.71402  Sterimol/B3: 3.82113
  Sterimol/B4: 9.80503  Sterimol/L: 17.7047 
 
 Surface and Volume Properties
  Accessible surface: 606.252  Positive charged surface: 348.388  Negative charged surface: 257.864  Volume: 336.125
  Hydrophobic surface: 525.49  Hydrophilic surface: 80.762
 
 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.