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PUBCHEM-ZINC03739568

 MMsINC code: MMs03065856
Type: Neutral
Formula: C22H24N4O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3nc4c(n3C)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C22H24N4O2/c1-26-19-8-3-2-7-18(19)25-22(26)21-15(6-4-5-11-23)16-12-14(13-20(27)28)9-10-17(16)24-21/h2-3,7-10,12,24H,4-6,11,13,23H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.80375  SlogP: 3.98924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503512  Sterimol/B1: 2.20337  Sterimol/B2: 2.47525  Sterimol/B3: 4.02452
  Sterimol/B4: 11.0924  Sterimol/L: 18.0041 
 
 Surface and Volume Properties
  Accessible surface: 663.857  Positive charged surface: 454.639  Negative charged surface: 204.796  Volume: 368.75
  Hydrophobic surface: 488.17  Hydrophilic surface: 175.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.