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COMGENEX-ZINC06773545

 MMsINC code: MMs01205470
Type: Neutral
Formula: C20H28N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2OC)C12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C20H28N2O5/c1-25-13-12-21-18(23)16-14-27-20(10-6-3-7-11-20)22(16)19(24)15-8-4-5-9-17(15)26-2/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.60919  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136579  Sterimol/B1: 3.19262  Sterimol/B2: 3.98148  Sterimol/B3: 4.52715
  Sterimol/B4: 7.75729  Sterimol/L: 15.574 
 
 Surface and Volume Properties
  Accessible surface: 604.529  Positive charged surface: 502.536  Negative charged surface: 101.993  Volume: 356.75
  Hydrophobic surface: 570.031  Hydrophilic surface: 34.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.