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COMGENEX-ZINC04156987

 MMsINC code: MMs01129642
Type: Neutral
Formula: C23H19F2N3O
SMILES:   Fc1cc(ccc1)C(CC(=O)Nc1ccc(F)cc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H19F2N3O/c1-15-9-10-28-21(14-26-22(28)11-15)20(16-3-2-4-18(25)12-16)13-23(29)27-19-7-5-17(24)6-8-19/h2-12,14,20H,13H2,1H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.421 g/mol  logS: -5.24484  SlogP: 5.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128183  Sterimol/B1: 2.35634  Sterimol/B2: 3.60679  Sterimol/B3: 5.18087
  Sterimol/B4: 7.9119  Sterimol/L: 18.4997 
 
 Surface and Volume Properties
  Accessible surface: 644.415  Positive charged surface: 357.457  Negative charged surface: 286.958  Volume: 361.375
  Hydrophobic surface: 593.944  Hydrophilic surface: 50.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.