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PUBCHEM-ZINC05904742

 MMsINC code: MMs03437833
Type: Neutral
Formula: C23H20FN3O
SMILES:   FC=1C=CC2=NC(=NNC(=C2C=1)c1ccc(OCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H20FN3O/c1-3-28-19-11-8-16(9-12-19)22-20-14-18(24)10-13-21(20)25-23(27-26-22)17-6-4-15(2)5-7-17/h4-14,26H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.431 g/mol  logS: -6.86286  SlogP: 5.04292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226309  Sterimol/B1: 2.70716  Sterimol/B2: 3.30553  Sterimol/B3: 4.06817
  Sterimol/B4: 7.97127  Sterimol/L: 20.511 
 
 Surface and Volume Properties
  Accessible surface: 648.346  Positive charged surface: 389.545  Negative charged surface: 258.8  Volume: 359.5
  Hydrophobic surface: 567.717  Hydrophilic surface: 80.629
 
 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.