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PUBCHEM-ZINC06351109

 MMsINC code: MMs03681106
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CC(CCC1)C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C22H28N2O4/c1-4-15-7-9-19(23-13-15)21(24-11-5-6-16(14-24)22(25)26)18-12-17(27-2)8-10-20(18)28-3/h7-10,12-13,16,21H,4-6,11,14H2,1-3H3,(H,25,26)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.00016  SlogP: 3.64267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272908  Sterimol/B1: 3.85078  Sterimol/B2: 5.68164  Sterimol/B3: 6.62668
  Sterimol/B4: 7.15077  Sterimol/L: 16.3265 
 
 Surface and Volume Properties
  Accessible surface: 658.824  Positive charged surface: 505.306  Negative charged surface: 153.519  Volume: 377
  Hydrophobic surface: 533.063  Hydrophilic surface: 125.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.