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PUBCHEM-ZINC06116298

 MMsINC code: MMs03545222
Type: Neutral
Formula: C23H28N2O2
SMILES:   O1CCN(CC1)CCCC(=O)NC1c2c(CC1c1ccccc1)cccc2
InChI:   InChI=1/C23H28N2O2/c26-22(11-6-12-25-13-15-27-16-14-25)24-23-20-10-5-4-9-19(20)17-21(23)18-7-2-1-3-8-18/h1-5,7-10,21,23H,6,11-17H2,(H,24,26)/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -3.69187  SlogP: 3.39167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748128  Sterimol/B1: 2.27817  Sterimol/B2: 3.35844  Sterimol/B3: 5.93366
  Sterimol/B4: 8.71576  Sterimol/L: 18.5131 
 
 Surface and Volume Properties
  Accessible surface: 676.835  Positive charged surface: 482.176  Negative charged surface: 194.659  Volume: 376.125
  Hydrophobic surface: 627.038  Hydrophilic surface: 49.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03545223
PUBCHEM-ZINC06116298