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PUBCHEM-ZINC04211309

 MMsINC code: MMs03101281
Type: Neutral
Formula: C32H36N4O4
SMILES:   O1c2cc(ccc2OC1)C(=O)N(C(C)C)CC(=O)N(Cc1ccc(N(C)C)cc1)CCc1c2c
([nH]c1)cccc2
InChI:   InChI=1/C32H36N4O4/c1-22(2)36(32(38)24-11-14-29-30(17-24)40-21-39-29)20-31(37)35(19-23-9-12-26(13-10-23)34(3)4)16-15-25-18-33-28-8-6-5-7-27(25)28/h5-14,17-18,22,33H,15-16,19-21H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=340.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.664 g/mol  logS: -5.9157  SlogP: 5.35107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119953  Sterimol/B1: 2.25829  Sterimol/B2: 4.37999  Sterimol/B3: 4.51646
  Sterimol/B4: 13.9632  Sterimol/L: 19.5496 
 
 Surface and Volume Properties
  Accessible surface: 861.067  Positive charged surface: 586.661  Negative charged surface: 269.816  Volume: 531.25
  Hydrophobic surface: 685.05  Hydrophilic surface: 176.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.