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COMGENEX-ZINC04918377

 MMsINC code: MMs01168572
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C26H26N2O3/c1-19(14-15-20-8-3-2-4-9-20)27-26(30)22-11-7-10-21(16-22)17-28-23-12-5-6-13-24(23)31-18-25(28)29/h2-13,16,19H,14-15,17-18H2,1H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.95258  SlogP: 4.62967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160732  Sterimol/B1: 2.01446  Sterimol/B2: 5.39547  Sterimol/B3: 6.22954
  Sterimol/B4: 8.17911  Sterimol/L: 18.2415 
 
 Surface and Volume Properties
  Accessible surface: 721.542  Positive charged surface: 436.699  Negative charged surface: 284.843  Volume: 412.125
  Hydrophobic surface: 619.713  Hydrophilic surface: 101.829
 
 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.