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PUBCHEM-ZINC06203851

 MMsINC code: MMs03611425
Type: Neutral
Formula: C22H28N4O4
SMILES:   o1cc(nc1C(N)CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C22H28N4O4/c1-3-5-10-29-22(28)18(11-14-12-24-17-9-7-6-8-15(14)17)25-20(27)19-13-30-21(26-19)16(23)4-2/h6-9,12-13,16,18,24H,3-5,10-11,23H2,1-2H3,(H,25,27)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.09582  SlogP: 3.34557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663381  Sterimol/B1: 3.3785  Sterimol/B2: 4.1408  Sterimol/B3: 5.47966
  Sterimol/B4: 8.82602  Sterimol/L: 19.2742 
 
 Surface and Volume Properties
  Accessible surface: 725.443  Positive charged surface: 473.758  Negative charged surface: 248.783  Volume: 401.25
  Hydrophobic surface: 511.288  Hydrophilic surface: 214.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.