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PUBCHEM-ZINC06865043

 MMsINC code: MMs03883177
Type: Neutral
Formula: C20H24N2O3
SMILES:   OCC(NC(=O)c1cc2c(cc1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H24N2O3/c23-13-18(20(25)21-17-8-2-1-3-9-17)22-19(24)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12,17-18,23H,1-3,8-9,13H2,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.85006  SlogP: 2.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442845  Sterimol/B1: 3.14221  Sterimol/B2: 3.40345  Sterimol/B3: 4.81764
  Sterimol/B4: 5.34304  Sterimol/L: 19.5089 
 
 Surface and Volume Properties
  Accessible surface: 625.182  Positive charged surface: 404.908  Negative charged surface: 209.203  Volume: 335.5
  Hydrophobic surface: 517.104  Hydrophilic surface: 108.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.