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PUBCHEM-ZINC02544375

 MMsINC code: MMs02898284
Type: Neutral
Formula: C31H24N2O4
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1c2c(ccc1)c
ccc2
InChI:   InChI=1/C31H24N2O4/c1-2-36-24-17-14-23(15-18-24)31(35)37-29-19-16-22-9-4-6-12-26(22)28(29)20-32-33-30(34)27-13-7-10-21-8-3-5-11-25(21)27/h3-20H,2H2,1H3,(H,33,34)/b32-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.543 g/mol  logS: -9.78556  SlogP: 6.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037863  Sterimol/B1: 2.32993  Sterimol/B2: 2.69896  Sterimol/B3: 4.61804
  Sterimol/B4: 11.2188  Sterimol/L: 18.8526 
 
 Surface and Volume Properties
  Accessible surface: 750.268  Positive charged surface: 417.865  Negative charged surface: 308.312  Volume: 469.25
  Hydrophobic surface: 657.32  Hydrophilic surface: 92.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.