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PUBCHEM-ZINC06207722

 MMsINC code: MMs03615502
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O3/c1-4-27-19-13-9-17(10-14-19)21(24-15-5-6-20(24)22(25)26)16-7-11-18(12-8-16)23(2)3/h7-14,20-21H,4-6,15H2,1-3H3,(H,25,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.87745  SlogP: 3.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137166  Sterimol/B1: 2.27349  Sterimol/B2: 3.18845  Sterimol/B3: 4.81724
  Sterimol/B4: 10.465  Sterimol/L: 16.2353 
 
 Surface and Volume Properties
  Accessible surface: 646.66  Positive charged surface: 491.124  Negative charged surface: 155.536  Volume: 372.875
  Hydrophobic surface: 550.914  Hydrophilic surface: 95.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.