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CHEMBRIDGE-ZINC02729672

 MMsINC code: MMs00714089
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-2-32-23-17-15-22(16-18-23)27-20-25(24-13-6-7-14-26(24)30-27)28(31)29-19-9-8-12-21-10-4-3-5-11-21/h3-7,10-11,13-18,20H,2,8-9,12,19H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.43868  SlogP: 6.05317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211171  Sterimol/B1: 2.39945  Sterimol/B2: 3.64237  Sterimol/B3: 3.64938
  Sterimol/B4: 14.5103  Sterimol/L: 20.5582 
 
 Surface and Volume Properties
  Accessible surface: 786.648  Positive charged surface: 479.247  Negative charged surface: 296.33  Volume: 435.25
  Hydrophobic surface: 700.262  Hydrophilic surface: 86.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.