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CHEMBRIDGE-ZINC02232631

 MMsINC code: MMs00705026
Type: Neutral
Formula: C26H22N2O3
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)Nc3ccc(N4CCCC4)cc3)C1=O)cccc2
InChI:   InChI=1/C26H22N2O3/c29-25(27-21-10-12-22(13-11-21)28-14-3-4-15-28)20-8-5-7-18(16-20)23-17-19-6-1-2-9-24(19)31-26(23)30/h1-2,5-13,16-17H,3-4,14-15H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.99827  SlogP: 4.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289648  Sterimol/B1: 2.57498  Sterimol/B2: 2.87713  Sterimol/B3: 5.18041
  Sterimol/B4: 7.64434  Sterimol/L: 22.2348 
 
 Surface and Volume Properties
  Accessible surface: 707.895  Positive charged surface: 423.155  Negative charged surface: 284.741  Volume: 396.625
  Hydrophobic surface: 598.969  Hydrophilic surface: 108.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.