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COMGENEX-ZINC04707199

 MMsINC code: MMs01153210
Type: Ionized
Formula: C21H35FN3O2+
SMILES:   Fc1ccc(cc1)C(=O)\N=C(/OCC(C)C)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C21H34FN3O2/c1-6-25(7-2)14-8-9-17(5)23-21(27-15-16(3)4)24-20(26)18-10-12-19(22)13-11-18/h10-13,16-17H,6-9,14-15H2,1-5H3,(H,23,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -4.37431  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167423  Sterimol/B1: 2.01044  Sterimol/B2: 5.65519  Sterimol/B3: 7.93775
  Sterimol/B4: 8.78597  Sterimol/L: 14.9063 
 
 Surface and Volume Properties
  Accessible surface: 744.23  Positive charged surface: 520.759  Negative charged surface: 223.472  Volume: 405.875
  Hydrophobic surface: 593.821  Hydrophilic surface: 150.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01153209
COMGENEX-ZINC04707199