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ASINEX-ZINC00856797

 MMsINC code: MMs00195509
Type: Neutral
Formula: C28H39NO4
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(OC)cc1)C(=O)CC)c1ccccc1OC
InChI:   InChI=1/C28H39NO4/c1-6-27(30)29(20-21-11-13-23(31-4)14-12-21)17-15-24(22-16-18-33-28(2,3)19-22)25-9-7-8-10-26(25)32-5/h7-14,22,24H,6,15-20H2,1-5H3/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.623 g/mol  logS: -5.06638  SlogP: 6.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101409  Sterimol/B1: 2.17412  Sterimol/B2: 4.38176  Sterimol/B3: 5.61512
  Sterimol/B4: 11.0315  Sterimol/L: 19.2712 
 
 Surface and Volume Properties
  Accessible surface: 771.14  Positive charged surface: 572.343  Negative charged surface: 198.797  Volume: 474
  Hydrophobic surface: 663.055  Hydrophilic surface: 108.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.