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PUBCHEM-ZINC04230066

 MMsINC code: MMs03104571
Type: Neutral
Formula: C34H30N4O3
SMILES:   O(CC(=O)N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)-c1ccccc1)c1cccc
c1CC=C
InChI:   InChI=1/C34H30N4O3/c1-2-11-27-14-9-10-17-32(27)41-25-33(39)36-35-22-29-23-38(30-15-7-4-8-16-30)37-34(29)28-18-20-31(21-19-28)40-24-26-12-5-3-6-13-26/h2-10,12-23H,1,11,24-25H2,(H,36,39)/b35-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.639 g/mol  logS: -9.1405  SlogP: 6.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262612  Sterimol/B1: 2.51094  Sterimol/B2: 5.2042  Sterimol/B3: 8.05922
  Sterimol/B4: 8.80683  Sterimol/L: 21.774 
 
 Surface and Volume Properties
  Accessible surface: 902.197  Positive charged surface: 539.049  Negative charged surface: 363.148  Volume: 539.125
  Hydrophobic surface: 773.501  Hydrophilic surface: 128.696
 
 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: 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.