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PUBCHEM-ZINC03759795

 MMsINC code: MMs03072940
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCC(CC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C22H28N2O4/c1-4-28-19-8-6-17(13-20(19)27-3)21(18-7-5-15(2)14-23-18)24-11-9-16(10-12-24)22(25)26/h5-8,13-14,16,21H,4,9-12H2,1-3H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.81215  SlogP: 3.77882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237523  Sterimol/B1: 2.47819  Sterimol/B2: 5.56953  Sterimol/B3: 7.32319
  Sterimol/B4: 9.14001  Sterimol/L: 15.3113 
 
 Surface and Volume Properties
  Accessible surface: 677.752  Positive charged surface: 508.748  Negative charged surface: 169.004  Volume: 378
  Hydrophobic surface: 548.196  Hydrophilic surface: 129.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.