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PUBCHEM-ZINC03745699

 MMsINC code: MMs03068043
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O3/c1-4-27-19-8-5-7-17(15-19)21(24-14-6-9-20(24)22(25)26)16-10-12-18(13-11-16)23(2)3/h5,7-8,10-13,15,20-21H,4,6,9,14H2,1-3H3,(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)=128.501 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: 0.140099  Sterimol/B1: 2.83347  Sterimol/B2: 3.04188  Sterimol/B3: 5.73783
  Sterimol/B4: 9.4387  Sterimol/L: 16.1721 
 
 Surface and Volume Properties
  Accessible surface: 650.338  Positive charged surface: 494.638  Negative charged surface: 155.7  Volume: 373.375
  Hydrophobic surface: 555.338  Hydrophilic surface: 95
 
 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.