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CHEMDIV-ZINC06808864

 MMsINC code: MMs01036380
Type: Neutral
Formula: C23H20F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C23H20F2N4O/c1-13-18(12-21(30)27-20-10-9-17(24)11-19(20)25)15(3)29-23(26-13)22(14(2)28-29)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.436 g/mol  logS: -6.43443  SlogP: 5.50252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122003  Sterimol/B1: 2.18548  Sterimol/B2: 2.54481  Sterimol/B3: 6.45837
  Sterimol/B4: 7.46816  Sterimol/L: 18.3672 
 
 Surface and Volume Properties
  Accessible surface: 674.377  Positive charged surface: 371.78  Negative charged surface: 302.598  Volume: 374.75
  Hydrophobic surface: 623.825  Hydrophilic surface: 50.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.