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PUBCHEM-ZINC03127147

 MMsINC code: MMs02997836
Type: Neutral
Formula: C20H24N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C20H24N2O2/c1-16(18-13-6-3-7-14-18)22-20(24)19(23)21-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,16H,8-9,12,15H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -4.57715  SlogP: 3.09837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334912  Sterimol/B1: 2.21259  Sterimol/B2: 2.82712  Sterimol/B3: 4.26884
  Sterimol/B4: 6.21493  Sterimol/L: 21.345 
 
 Surface and Volume Properties
  Accessible surface: 654.697  Positive charged surface: 402.916  Negative charged surface: 251.782  Volume: 339
  Hydrophobic surface: 540.873  Hydrophilic surface: 113.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.