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COMGENEX-ZINC04378991

 MMsINC code: MMs01134726
Type: Ionized
Formula: C24H28FN2O3+
SMILES:   Fc1cc(ccc1)C[NH+](Cc1ccc(OC)cc1)Cc1oc(cc1)C(=O)NCCC
InChI:   InChI=1/C24H27FN2O3/c1-3-13-26-24(28)23-12-11-22(30-23)17-27(16-19-5-4-6-20(25)14-19)15-18-7-9-21(29-2)10-8-18/h4-12,14H,3,13,15-17H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.497 g/mol  logS: -5.6927  SlogP: 4.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102701  Sterimol/B1: 2.98317  Sterimol/B2: 4.64401  Sterimol/B3: 5.75027
  Sterimol/B4: 8.44748  Sterimol/L: 19.5974 
 
 Surface and Volume Properties
  Accessible surface: 745.775  Positive charged surface: 496.162  Negative charged surface: 249.614  Volume: 414.625
  Hydrophobic surface: 647.418  Hydrophilic surface: 98.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01134725
COMGENEX-ZINC04378991