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PUBCHEM-ZINC06203847

 MMsINC code: MMs03611421
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)=68.781 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: 0.0606682  Sterimol/B1: 2.79894  Sterimol/B2: 3.37234  Sterimol/B3: 5.1408
  Sterimol/B4: 10.9621  Sterimol/L: 19.9686 
 
 Surface and Volume Properties
  Accessible surface: 756.763  Positive charged surface: 494.289  Negative charged surface: 258.292  Volume: 402.625
  Hydrophobic surface: 539.874  Hydrophilic surface: 216.889
 
 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.