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PUBCHEM-ZINC02530328

 MMsINC code: MMs02894357
Type: Neutral
Formula: C29H24N2O5
SMILES:   O(C(=O)c1ccc(OC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCC=C)c
c1
InChI:   InChI=1/C29H24N2O5/c1-3-18-35-24-15-8-21(9-16-24)28(32)31-30-19-26-25-7-5-4-6-20(25)12-17-27(26)36-29(33)22-10-13-23(34-2)14-11-22/h3-17,19H,1,18H2,2H3,(H,31,32)/b30-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.52 g/mol  logS: -8.12708  SlogP: 5.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327437  Sterimol/B1: 2.28453  Sterimol/B2: 2.32293  Sterimol/B3: 4.94059
  Sterimol/B4: 13.7602  Sterimol/L: 20.9528 
 
 Surface and Volume Properties
  Accessible surface: 793.295  Positive charged surface: 468.631  Negative charged surface: 312.186  Volume: 462.75
  Hydrophobic surface: 647.975  Hydrophilic surface: 145.32
 
 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.