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PUBCHEM-ZINC04754003

 MMsINC code: MMs03166393
Type: Neutral
Formula: C22H18FN5O2
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C22H18FN5O2/c23-18-7-2-1-5-15(18)11-20-26-19-8-9-28(13-17(19)21(29)27-20)22(30)25-16-6-3-4-14(10-16)12-24/h1-7,10H,8-9,11,13H2,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.417 g/mol  logS: -5.21269  SlogP: 2.96005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744236  Sterimol/B1: 2.98377  Sterimol/B2: 3.83354  Sterimol/B3: 4.7827
  Sterimol/B4: 6.51023  Sterimol/L: 18.5485 
 
 Surface and Volume Properties
  Accessible surface: 667.76  Positive charged surface: 397.879  Negative charged surface: 269.881  Volume: 364.25
  Hydrophobic surface: 476.072  Hydrophilic surface: 191.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.