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PUBCHEM-ZINC03932456

 MMsINC code: MMs03084791
Type: Neutral
Formula: C39H52N2O5
SMILES:   OC(Cc1ccc(cc1C(=O)N(C(C)(C)c1ccccc1)CCO)C)CCc1ccccc1C(=O)N(C
CO)C1(CCCC1)CC
InChI:   InChI=1/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3/t33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 628.854 g/mol  logS: -7.30485  SlogP: 6.36976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199123  Sterimol/B1: 2.13486  Sterimol/B2: 5.71394  Sterimol/B3: 6.97373
  Sterimol/B4: 8.58868  Sterimol/L: 16.8797 
 
 Surface and Volume Properties
  Accessible surface: 833.767  Positive charged surface: 591.284  Negative charged surface: 242.482  Volume: 643.625
  Hydrophobic surface: 701.523  Hydrophilic surface: 132.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.