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COMGENEX-ZINC04732131

 MMsINC code: MMs01155773
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(CCCCCC)CCC(=O)NCc1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C22H30N4O2/c1-3-4-5-9-13-26(22(28)20-17-23-18(2)15-24-20)14-12-21(27)25-16-19-10-7-6-8-11-19/h6-8,10-11,15,17H,3-5,9,12-14,16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.27208  SlogP: 3.78042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431281  Sterimol/B1: 2.7964  Sterimol/B2: 4.31619  Sterimol/B3: 4.59294
  Sterimol/B4: 9.26785  Sterimol/L: 20.393 
 
 Surface and Volume Properties
  Accessible surface: 732.826  Positive charged surface: 524.53  Negative charged surface: 208.295  Volume: 399.125
  Hydrophobic surface: 616.887  Hydrophilic surface: 115.939
 
 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.