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PUBCHEM-ZINC04806315

 MMsINC code: MMs03173622
Type: Tautomer
Formula: C32H32N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(N(CCc2c3c([nH]c2)cccc3)C(=O)C1=O)c1c
cc(cc1)C(C)C
InChI:   InChI=1/C32H32N2O4/c1-4-38-25-15-13-23(14-16-25)30(35)28-29(22-11-9-21(10-12-22)20(2)3)34(32(37)31(28)36)18-17-24-19-33-27-8-6-5-7-26(24)27/h5-16,19-20,28-29,33H,4,17-18H2,1-3H3/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.618 g/mol  logS: -7.76216  SlogP: 5.97967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178048  Sterimol/B1: 2.55166  Sterimol/B2: 4.84689  Sterimol/B3: 7.19998
  Sterimol/B4: 8.17262  Sterimol/L: 19.3012 
 
 Surface and Volume Properties
  Accessible surface: 773.121  Positive charged surface: 490.301  Negative charged surface: 278.892  Volume: 498
  Hydrophobic surface: 557.614  Hydrophilic surface: 215.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03173620
PUBCHEM-ZINC04806315