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COMGENEX-ZINC04376060

 MMsINC code: MMs01134036
Type: Ionized
Formula: C18H25FN3+
SMILES:   Fc1ccccc1C[NH2+]CCCCCCNc1ncccc1
InChI:   InChI=1/C18H24FN3/c19-17-10-4-3-9-16(17)15-20-12-6-1-2-7-13-21-18-11-5-8-14-22-18/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.417 g/mol  logS: -2.84697  SlogP: 3.223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014437  Sterimol/B1: 2.097  Sterimol/B2: 3.55887  Sterimol/B3: 3.6083
  Sterimol/B4: 4.17151  Sterimol/L: 22.3345 
 
 Surface and Volume Properties
  Accessible surface: 627.893  Positive charged surface: 451.63  Negative charged surface: 176.263  Volume: 322
  Hydrophobic surface: 556.648  Hydrophilic surface: 71.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01134034
COMGENEX-ZINC04376060