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PUBCHEM-ZINC03935483

 MMsINC code: MMs03084835
Type: Neutral
Formula: C33H34N2O4
SMILES:   OC1C(N(Cc2cc(O)ccc2)C(=O)N(Cc2cc(O)ccc2)C1CCc1ccccc1)Cc1cccc
c1
InChI:   InChI=1/C33H34N2O4/c36-28-15-7-13-26(19-28)22-34-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)35(33(34)39)23-27-14-8-16-29(37)20-27/h1-16,19-20,30-32,36-38H,17-18,21-23H2/t30-,31-,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.645 g/mol  logS: -6.01106  SlogP: 6.04194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24257  Sterimol/B1: 3.48624  Sterimol/B2: 6.72872  Sterimol/B3: 6.73253
  Sterimol/B4: 7.84095  Sterimol/L: 17.8364 
 
 Surface and Volume Properties
  Accessible surface: 810.187  Positive charged surface: 479.134  Negative charged surface: 331.053  Volume: 514.875
  Hydrophobic surface: 665.984  Hydrophilic surface: 144.203
 
 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.