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PUBCHEM-ZINC02841892

 MMsINC code: MMs02935528
Type: Neutral
Formula: C25H25FN4O4
SMILES:   Fc1ccc(-n2nc3cc(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)ccc3n2)cc1
InChI:   InChI=1/C25H25FN4O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)25(31)27-18-9-12-20-21(15-18)29-30(28-20)19-10-7-17(26)8-11-19/h7-15H,4-6H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.497 g/mol  logS: -6.27227  SlogP: 5.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238373  Sterimol/B1: 2.52541  Sterimol/B2: 3.10057  Sterimol/B3: 3.71551
  Sterimol/B4: 11.3288  Sterimol/L: 22.8914 
 
 Surface and Volume Properties
  Accessible surface: 799.75  Positive charged surface: 497.815  Negative charged surface: 301.935  Volume: 431.25
  Hydrophobic surface: 638.8  Hydrophilic surface: 160.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.