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PUBCHEM-ZINC05544669

 MMsINC code: MMs03303195
Type: Neutral
Formula: C39H36N4O2
SMILES:   O=C(C=C(C)C)c1[nH]c2c(cccc2)c1CC(=O)NCCc1ncn(c1)C(c1ccccc1)(
c1ccccc1)c1ccccc1
InChI:   InChI=1/C39H36N4O2/c1-28(2)24-36(44)38-34(33-20-12-13-21-35(33)42-38)25-37(45)40-23-22-32-26-43(27-41-32)39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-21,24,26-27,42H,22-23,25H2,1-2H3,(H,40,45)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.743 g/mol  logS: -9.28146  SlogP: 7.56634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932476  Sterimol/B1: 2.73408  Sterimol/B2: 5.28156  Sterimol/B3: 6.38947
  Sterimol/B4: 11.2852  Sterimol/L: 21.3793 
 
 Surface and Volume Properties
  Accessible surface: 975.675  Positive charged surface: 597.727  Negative charged surface: 374.512  Volume: 595.5
  Hydrophobic surface: 885.418  Hydrophilic surface: 90.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.