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PUBCHEM-ZINC03935484

 MMsINC code: MMs03084836
Type: Neutral
Formula: C35H38N2O4
SMILES:   OC1C(N(Cc2cc(ccc2)CO)C(=O)N(Cc2cc(ccc2)CO)C1CCc1ccccc1)Cc1cc
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(40)33(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)=136.512 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: 0.205782  Sterimol/B1: 3.48991  Sterimol/B2: 6.76938  Sterimol/B3: 7.53695
  Sterimol/B4: 7.89185  Sterimol/L: 17.827 
 
 Surface and Volume Properties
  Accessible surface: 854.699  Positive charged surface: 527.738  Negative charged surface: 326.961  Volume: 551.5
  Hydrophobic surface: 682.58  Hydrophilic surface: 172.119
 
 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.