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PUBCHEM-ZINC04212982

 MMsINC code: MMs03101660
Type: Neutral
Formula: C33H41N3O5
SMILES:   O(C)c1cccc(OC)c1C(=O)Nc1cc(C(=O)NCCCOCC)c(N2CCC(CC2)Cc2ccccc
2)cc1
InChI:   InChI=1/C33H41N3O5/c1-4-41-21-9-18-34-32(37)27-23-26(35-33(38)31-29(39-2)12-8-13-30(31)40-3)14-15-28(27)36-19-16-25(17-20-36)22-24-10-6-5-7-11-24/h5-8,10-15,23,25H,4,9,16-22H2,1-3H3,(H,34,37)(H,35,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.707 g/mol  logS: -6.97232  SlogP: 5.57157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104864  Sterimol/B1: 2.54206  Sterimol/B2: 4.8831  Sterimol/B3: 5.73287
  Sterimol/B4: 16.8301  Sterimol/L: 21.2038 
 
 Surface and Volume Properties
  Accessible surface: 983.779  Positive charged surface: 733.47  Negative charged surface: 250.309  Volume: 563
  Hydrophobic surface: 872.61  Hydrophilic surface: 111.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.