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PUBCHEM-ZINC03239337

 MMsINC code: MMs03009135
Type: Neutral
Formula: C28H28N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)c2cn(nc2-c2cc(OC)c(OC)cc2)-c2ccccc2)cc
1
InChI:   InChI=1/C28H28N4O4/c1-34-25-13-8-20(18-26(25)35-2)27-24(19-32(30-27)23-6-4-3-5-7-23)28(33)29-21-9-11-22(12-10-21)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -6.22361  SlogP: 4.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356666  Sterimol/B1: 2.51884  Sterimol/B2: 2.57386  Sterimol/B3: 5.26472
  Sterimol/B4: 14.0242  Sterimol/L: 19.7827 
 
 Surface and Volume Properties
  Accessible surface: 813.952  Positive charged surface: 567.18  Negative charged surface: 246.772  Volume: 466.5
  Hydrophobic surface: 720.05  Hydrophilic surface: 93.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.