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CHEMDIV-ZINC03895896

 MMsINC code: MMs00917661
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCCc1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-4-17(3)20(24-21(25)19-12-10-16(2)11-13-19)22(26)23-15-14-18-8-6-5-7-9-18/h5-9,16-17,19-20H,4,10-15H2,1-3H3,(H,23,26)(H,24,25)/t16-,17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -5.38076  SlogP: 3.70247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661974  Sterimol/B1: 2.00515  Sterimol/B2: 3.6524  Sterimol/B3: 4.17452
  Sterimol/B4: 10.1445  Sterimol/L: 18.0418 
 
 Surface and Volume Properties
  Accessible surface: 675.996  Positive charged surface: 467.695  Negative charged surface: 208.301  Volume: 382.5
  Hydrophobic surface: 575.341  Hydrophilic surface: 100.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.