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PUBCHEM-ZINC03951636

 MMsINC code: MMs03085045
Type: Neutral
Formula: C37H38N2O6
SMILES:   O=C1N(Cc2cc(ccc2)C(OC)=O)C(C(O)Cc2ccccc2)C(N1Cc1cc(ccc1)C(OC
)=O)CCc1ccccc1
InChI:   InChI=1/C37H38N2O6/c1-44-35(41)30-17-9-15-28(21-30)24-38-32(20-19-26-11-5-3-6-12-26)34(33(40)23-27-13-7-4-8-14-27)39(37(38)43)25-29-16-10-18-31(22-29)36(42)45-2/h3-18,21-22,32-34,40H,19-20,23-25H2,1-2H3/t32-,33+,34+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.719 g/mol  logS: -7.49842  SlogP: 6.20394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.832884  Sterimol/B1: 2.5252  Sterimol/B2: 6.60615  Sterimol/B3: 10.043
  Sterimol/B4: 14.6682  Sterimol/L: 16.8366 
 
 Surface and Volume Properties
  Accessible surface: 978.595  Positive charged surface: 616.802  Negative charged surface: 361.793  Volume: 594.5
  Hydrophobic surface: 859.036  Hydrophilic surface: 119.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.