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PUBCHEM-ZINC06344075

 MMsINC code: MMs03677702
Type: Neutral
Formula: C25H32N2O3
SMILES:   OCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C25H32N2O3/c28-18-22(24(29)26-21-16-10-2-1-3-11-17-21)27-25(30)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-23,28H,1-3,10-11,16-18H2,(H,26,29)(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.70655  SlogP: 3.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870007  Sterimol/B1: 2.53535  Sterimol/B2: 3.99159  Sterimol/B3: 4.37558
  Sterimol/B4: 9.04464  Sterimol/L: 18.044 
 
 Surface and Volume Properties
  Accessible surface: 716.991  Positive charged surface: 477.443  Negative charged surface: 239.547  Volume: 411.5
  Hydrophobic surface: 624.916  Hydrophilic surface: 92.075
 
 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.