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CHEMDIV-ZINC07003474

 MMsINC code: MMs01070122
Type: Neutral
Formula: C22H19FN4O2
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)Nc2ccc(OC)cc2)C)C)ccc1
InChI:   InChI=1/C22H19FN4O2/c1-13-11-19(22(28)25-16-7-9-18(29-3)10-8-16)20-14(2)26-27(21(20)24-13)17-6-4-5-15(23)12-17/h4-12H,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.418 g/mol  logS: -6.30652  SlogP: 4.43734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380005  Sterimol/B1: 2.06861  Sterimol/B2: 2.88595  Sterimol/B3: 4.14674
  Sterimol/B4: 8.83356  Sterimol/L: 20.5002 
 
 Surface and Volume Properties
  Accessible surface: 657.927  Positive charged surface: 399.232  Negative charged surface: 253.874  Volume: 362
  Hydrophobic surface: 608.022  Hydrophilic surface: 49.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.