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COMGENEX-ZINC06740759

 MMsINC code: MMs01199594
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H26N2O3/c1-2-16-6-5-7-18-20(14-25-24(16)18)19(13-23(27)26-10-3-4-11-26)17-8-9-21-22(12-17)29-15-28-21/h5-9,12,14,19,25H,2-4,10-11,13,15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.48394  SlogP: 4.60337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194068  Sterimol/B1: 2.89582  Sterimol/B2: 3.53831  Sterimol/B3: 6.25112
  Sterimol/B4: 11.2902  Sterimol/L: 15.115 
 
 Surface and Volume Properties
  Accessible surface: 667.983  Positive charged surface: 474.239  Negative charged surface: 191.181  Volume: 385
  Hydrophobic surface: 542.917  Hydrophilic surface: 125.066
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.