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COMGENEX-ZINC04918659

 MMsINC code: MMs01168628
Type: Ionized
Formula: C19H31FN3O2+
SMILES:   Fc1ccccc1C(=O)\N=C(/OCC)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C19H30FN3O2/c1-5-23(6-2)14-10-11-15(4)21-19(25-7-3)22-18(24)16-12-8-9-13-17(16)20/h8-9,12-13,15H,5-7,10-11,14H2,1-4H3,(H,21,22,24)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.474 g/mol  logS: -3.97077  SlogP: 2.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206098  Sterimol/B1: 2.84538  Sterimol/B2: 6.64453  Sterimol/B3: 6.73502
  Sterimol/B4: 7.42761  Sterimol/L: 14.1643 
 
 Surface and Volume Properties
  Accessible surface: 661.943  Positive charged surface: 481.473  Negative charged surface: 180.471  Volume: 368.5
  Hydrophobic surface: 535.857  Hydrophilic surface: 126.086
 
 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:


MMs01168627
COMGENEX-ZINC04918659