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CHEMBRIDGE-ZINC02171024

 MMsINC code: MMs00703363
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CC(=O)Nc2cc(ccc12)C(=O)NCCOc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C23H26N2O4/c26-22-15-29-21-11-8-18(14-20(21)25-22)23(27)24-12-13-28-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13,15H2,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -6.72502  SlogP: 3.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258952  Sterimol/B1: 2.35148  Sterimol/B2: 4.50029  Sterimol/B3: 4.85719
  Sterimol/B4: 5.07774  Sterimol/L: 22.6508 
 
 Surface and Volume Properties
  Accessible surface: 692.918  Positive charged surface: 476.868  Negative charged surface: 216.049  Volume: 381.5
  Hydrophobic surface: 563.781  Hydrophilic surface: 129.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.