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COMGENEX-ZINC06740722

 MMsINC code: MMs01199557
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H32N2O2/c1-3-18-9-8-14-22-24(17-27-26(18)22)23(19-10-7-13-21(15-19)30-2)16-25(29)28-20-11-5-4-6-12-20/h7-10,13-15,17,20,23,27H,3-6,11-12,16H2,1-2H3,(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.60397  SlogP: 5.70977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920352  Sterimol/B1: 3.46111  Sterimol/B2: 4.68229  Sterimol/B3: 5.86414
  Sterimol/B4: 8.06776  Sterimol/L: 19.2159 
 
 Surface and Volume Properties
  Accessible surface: 720.879  Positive charged surface: 518.411  Negative charged surface: 198.441  Volume: 419.25
  Hydrophobic surface: 626.27  Hydrophilic surface: 94.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.