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COMGENEX-ZINC06833321

 MMsINC code: MMs01212613
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H28N2O3/c1-15(2)13-21-18(23)17-14-25-20(11-7-4-8-12-20)22(17)19(24)16-9-5-3-6-10-16/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.14692  SlogP: 2.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115903  Sterimol/B1: 2.61371  Sterimol/B2: 4.3455  Sterimol/B3: 5.05486
  Sterimol/B4: 6.50369  Sterimol/L: 15.2988 
 
 Surface and Volume Properties
  Accessible surface: 559.862  Positive charged surface: 397.785  Negative charged surface: 162.076  Volume: 340.25
  Hydrophobic surface: 488.804  Hydrophilic surface: 71.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.