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PUBCHEM-ZINC02553611

 MMsINC code: MMs02900180
Type: Neutral
Formula: C29H26N2O5
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1OCC)\C=N\NC(=O)c1c2c(ccc1)cccc
2
InChI:   InChI=1/C29H26N2O5/c1-3-34-23-15-13-22(14-16-23)29(33)36-26-17-12-20(18-27(26)35-4-2)19-30-31-28(32)25-11-7-9-21-8-5-6-10-24(21)25/h5-19H,3-4H2,1-2H3,(H,31,32)/b30-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.536 g/mol  logS: -8.28527  SlogP: 5.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148115  Sterimol/B1: 2.52904  Sterimol/B2: 3.684  Sterimol/B3: 4.73678
  Sterimol/B4: 9.83589  Sterimol/L: 26.0316 
 
 Surface and Volume Properties
  Accessible surface: 855.695  Positive charged surface: 513.501  Negative charged surface: 331.105  Volume: 464.625
  Hydrophobic surface: 704.147  Hydrophilic surface: 151.548
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.