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PUBCHEM-ZINC03981335

 MMsINC code: MMs03086190
Type: Neutral
Formula: C34H28N4O7
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\C(Oc1ccc(OC)cc1)=O)/N)-c1ccc(cc1)/C
(=N/C(Oc1ccc(OC)cc1)=O)/N
InChI:   InChI=1/C34H28N4O7/c1-41-25-11-15-27(16-12-25)43-33(39)37-31(35)23-7-3-21(4-8-23)29-19-20-30(45-29)22-5-9-24(10-6-22)32(36)38-34(40)44-28-17-13-26(42-2)14-18-28/h3-20H,1-2H3,(H2,35,37,39)(H2,36,38,40)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.619 g/mol  logS: -10.9614  SlogP: 6.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285829  Sterimol/B1: 1.99768  Sterimol/B2: 3.03616  Sterimol/B3: 3.71599
  Sterimol/B4: 8.29801  Sterimol/L: 35.0767 
 
 Surface and Volume Properties
  Accessible surface: 987.158  Positive charged surface: 578.662  Negative charged surface: 408.496  Volume: 558.625
  Hydrophobic surface: 771.45  Hydrophilic surface: 215.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.