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CHEMDIV-ZINC03627631

 MMsINC code: MMs00912058
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccccc1C(=O)N1CCCC1C
InChI:   InChI=1/C22H26N2O5/c1-14-8-7-11-24(14)22(26)16-9-5-6-10-17(16)23-21(25)15-12-18(27-2)20(29-4)19(13-15)28-3/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.42574  SlogP: 3.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325304  Sterimol/B1: 2.77461  Sterimol/B2: 3.09222  Sterimol/B3: 3.51107
  Sterimol/B4: 9.5207  Sterimol/L: 16.6821 
 
 Surface and Volume Properties
  Accessible surface: 651.426  Positive charged surface: 496.513  Negative charged surface: 154.913  Volume: 383.375
  Hydrophobic surface: 570.933  Hydrophilic surface: 80.493
 
 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.