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COMGENEX-ZINC06676706

 MMsINC code: MMs01179084
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1CCCOc2c1cc(cc2)C(=O)N(Cc1cc2c(nc1)cccc2)CC(C)C
InChI:   InChI=1/C24H26N2O3/c1-17(2)15-26(16-18-12-19-6-3-4-7-21(19)25-14-18)24(27)20-8-9-22-23(13-20)29-11-5-10-28-22/h3-4,6-9,12-14,17H,5,10-11,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.96358  SlogP: 4.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858862  Sterimol/B1: 2.85893  Sterimol/B2: 2.89193  Sterimol/B3: 4.91838
  Sterimol/B4: 10.3083  Sterimol/L: 16.6173 
 
 Surface and Volume Properties
  Accessible surface: 654.918  Positive charged surface: 435.754  Negative charged surface: 214.278  Volume: 386.5
  Hydrophobic surface: 547.809  Hydrophilic surface: 107.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.