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PUBCHEM-ZINC03951639

 MMsINC code: MMs03085047
Type: Neutral
Formula: C35H38N2O4
SMILES:   O=C1N(Cc2cc(ccc2)CO)C(C(O)Cc2ccccc2)C(N1Cc1cc(ccc1)CO)CCc1cc
ccc1
InChI:   InChI=1/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(33(40)21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33+,34+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.699 g/mol  logS: -6.277  SlogP: 6.14814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.680327  Sterimol/B1: 2.16149  Sterimol/B2: 5.45057  Sterimol/B3: 9.07759
  Sterimol/B4: 13.9324  Sterimol/L: 15.7417 
 
 Surface and Volume Properties
  Accessible surface: 905.568  Positive charged surface: 566.738  Negative charged surface: 338.829  Volume: 558.25
  Hydrophobic surface: 747.621  Hydrophilic surface: 157.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.