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PUBCHEM-ZINC00890422

 MMsINC code: MMs02741485
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)CCC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H24N2O3/c1-3-6-19(25)24-20(16-8-11-17(12-9-16)27-4-2)18-13-10-15-7-5-14-23-21(15)22(18)26/h5,7-14,20,26H,3-4,6H2,1-2H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.62744  SlogP: 4.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134746  Sterimol/B1: 2.40745  Sterimol/B2: 3.71641  Sterimol/B3: 4.79821
  Sterimol/B4: 12.3239  Sterimol/L: 16.788 
 
 Surface and Volume Properties
  Accessible surface: 656.266  Positive charged surface: 440.547  Negative charged surface: 211.527  Volume: 362.5
  Hydrophobic surface: 523.053  Hydrophilic surface: 133.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.