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PUBCHEM-ZINC04571474

 MMsINC code: MMs03135964
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCCC1)C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C22H28N4O2/c1-3-22(2,21(28)25-17-10-6-4-7-11-17)26(18-12-8-5-9-13-18)20(27)19-16-23-14-15-24-19/h5,8-9,12-17H,3-4,6-7,10-11H2,1-2H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.38542  SlogP: 3.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158503  Sterimol/B1: 2.48686  Sterimol/B2: 2.87285  Sterimol/B3: 5.90917
  Sterimol/B4: 7.80598  Sterimol/L: 15.5014 
 
 Surface and Volume Properties
  Accessible surface: 593.554  Positive charged surface: 450.858  Negative charged surface: 142.697  Volume: 378.625
  Hydrophobic surface: 506.966  Hydrophilic surface: 86.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.