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PHARMEK-ZINC01266087

 MMsINC code: MMs02619773
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)c1ccc(OCC)cc1
InChI:   InChI=1/C24H26N2O5/c1-3-30-19-10-7-18(8-11-19)26(24(28)22-5-4-12-31-22)15-17-13-16-6-9-20(29-2)14-21(16)25-23(17)27/h6-11,13-14,22H,3-5,12,15H2,1-2H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.23821  SlogP: 3.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979635  Sterimol/B1: 2.14737  Sterimol/B2: 3.22101  Sterimol/B3: 5.3185
  Sterimol/B4: 11.1362  Sterimol/L: 18.6617 
 
 Surface and Volume Properties
  Accessible surface: 706.831  Positive charged surface: 512.704  Negative charged surface: 194.126  Volume: 401
  Hydrophobic surface: 573.202  Hydrophilic surface: 133.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.