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PUBCHEM-ZINC06603759

 MMsINC code: MMs03817221
Type: Neutral
Formula: C22H27ClN2O2
SMILES:   ClC(C(=O)NC(C(CC)C)C(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27ClN2O2/c1-4-15(2)20(22(27)24-16(3)17-11-7-5-8-12-17)25-21(26)19(23)18-13-9-6-10-14-18/h5-16,19-20H,4H2,1-3H3,(H,24,27)(H,25,26)/t15-,16-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.923 g/mol  logS: -5.80994  SlogP: 4.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143137  Sterimol/B1: 2.15097  Sterimol/B2: 3.63043  Sterimol/B3: 6.33724
  Sterimol/B4: 7.62235  Sterimol/L: 16.3302 
 
 Surface and Volume Properties
  Accessible surface: 667.607  Positive charged surface: 371.123  Negative charged surface: 296.484  Volume: 384.125
  Hydrophobic surface: 516.528  Hydrophilic surface: 151.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.