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PUBCHEM-ZINC02544151

 MMsINC code: MMs02898073
Type: Neutral
Formula: C35H30N2O5
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCc2cc
c(cc2)C)cc1
InChI:   InChI=1/C35H30N2O5/c1-3-40-29-19-14-28(15-20-29)35(39)42-33-21-16-26-6-4-5-7-31(26)32(33)22-36-37-34(38)27-12-17-30(18-13-27)41-23-25-10-8-24(2)9-11-25/h4-22H,3,23H2,1-2H3,(H,37,38)/b36-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.634 g/mol  logS: -10.1999  SlogP: 7.37542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292254  Sterimol/B1: 2.11096  Sterimol/B2: 3.111  Sterimol/B3: 4.71507
  Sterimol/B4: 15.7898  Sterimol/L: 23.7985 
 
 Surface and Volume Properties
  Accessible surface: 919.94  Positive charged surface: 545.632  Negative charged surface: 365.152  Volume: 543.75
  Hydrophobic surface: 811.569  Hydrophilic surface: 108.371
 
 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.