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COMGENEX-ZINC06740442

 MMsINC code: MMs01199279
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCN(CC1)C(=O)CC(c1ccc(OC)cc1OC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O4/c1-27-16-7-8-18(22(13-16)28-2)19(14-23(26)25-9-11-29-12-10-25)20-15-24-21-6-4-3-5-17(20)21/h3-8,13,15,19,24H,9-12,14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.69301  SlogP: 3.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264976  Sterimol/B1: 3.25142  Sterimol/B2: 3.99125  Sterimol/B3: 7.40397
  Sterimol/B4: 10.0485  Sterimol/L: 16.3523 
 
 Surface and Volume Properties
  Accessible surface: 674.961  Positive charged surface: 514.54  Negative charged surface: 157.187  Volume: 384.125
  Hydrophobic surface: 598.035  Hydrophilic surface: 76.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.