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COMGENEX-ZINC06832928

 MMsINC code: MMs01212226
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C22H32N2O3/c1-4-17(3)23-21(26)19-15-27-22(12-8-9-16(2)14-22)24(19)20(25)13-18-10-6-5-7-11-18/h5-7,10-11,16-17,19H,4,8-9,12-15H2,1-3H3,(H,23,26)/t16-,17-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.84905  SlogP: 3.27757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215107  Sterimol/B1: 4.08302  Sterimol/B2: 4.79218  Sterimol/B3: 4.87928
  Sterimol/B4: 8.70632  Sterimol/L: 13.7661 
 
 Surface and Volume Properties
  Accessible surface: 662.206  Positive charged surface: 469.438  Negative charged surface: 192.768  Volume: 386.75
  Hydrophobic surface: 570.276  Hydrophilic surface: 91.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.