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COMGENEX-ZINC06740036

 MMsINC code: MMs01198888
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O3/c1-2-3-6-11-24-23(26)13-18(16-9-10-21-22(12-16)28-15-27-21)19-14-25-20-8-5-4-7-17(19)20/h4-5,7-10,12,14,18,25H,2-3,6,11,13,15H2,1H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.92128  SlogP: 4.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882783  Sterimol/B1: 4.06151  Sterimol/B2: 4.16664  Sterimol/B3: 4.4241
  Sterimol/B4: 8.92416  Sterimol/L: 19.2206 
 
 Surface and Volume Properties
  Accessible surface: 691.133  Positive charged surface: 475.512  Negative charged surface: 210.885  Volume: 378.5
  Hydrophobic surface: 536.078  Hydrophilic surface: 155.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.