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PUBCHEM-ZINC06330204

 MMsINC code: MMs03675491
Type: Neutral
Formula: C20H18F2N4O
SMILES:   Fc1cc(F)ccc1C(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C20H18F2N4O/c21-14-7-10-16(17(22)12-14)20(27)23-15-8-5-13(6-9-15)19-25-24-18-4-2-1-3-11-26(18)19/h5-10,12H,1-4,11H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.387 g/mol  logS: -5.744  SlogP: 4.46837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150681  Sterimol/B1: 2.6382  Sterimol/B2: 2.64894  Sterimol/B3: 3.59282
  Sterimol/B4: 5.91229  Sterimol/L: 19.5981 
 
 Surface and Volume Properties
  Accessible surface: 595.387  Positive charged surface: 335.451  Negative charged surface: 259.936  Volume: 327.625
  Hydrophobic surface: 518.311  Hydrophilic surface: 77.076
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.