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COMGENEX-ZINC05091349

 MMsINC code: MMs01173662
Type: Tautomer
Formula: C22H37N3O3
SMILES:   O(CCO\C(=N/C(=O)c1ccc(cc1)C)\NC(CCCN(CC)CC)C)CC
InChI:   InChI=1/C22H37N3O3/c1-6-25(7-2)15-9-10-19(5)23-22(28-17-16-27-8-3)24-21(26)20-13-11-18(4)12-14-20/h11-14,19H,6-10,15-17H2,1-5H3,(H,23,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.556 g/mol  logS: -4.31674  SlogP: 3.64442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31421  Sterimol/B1: 2.27719  Sterimol/B2: 2.6081  Sterimol/B3: 8.4709
  Sterimol/B4: 11.4949  Sterimol/L: 15.4112 
 
 Surface and Volume Properties
  Accessible surface: 795.162  Positive charged surface: 582.536  Negative charged surface: 212.626  Volume: 422.5
  Hydrophobic surface: 661.709  Hydrophilic surface: 133.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01173661
COMGENEX-ZINC05091349