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COMGENEX-ZINC06873354

 MMsINC code: MMs01220085
Type: Ionized
Formula: C17H20F3N4O+
SMILES:   FC(F)(F)c1n(ncc1C(=O)N1CC[NH+](CC1)CC)-c1ccccc1
InChI:   InChI=1/C17H19F3N4O/c1-2-22-8-10-23(11-9-22)16(25)14-12-21-24(15(14)17(18,19)20)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: -3.13795  SlogP: 1.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812983  Sterimol/B1: 2.71236  Sterimol/B2: 3.92949  Sterimol/B3: 4.23301
  Sterimol/B4: 5.13606  Sterimol/L: 17.9154 
 
 Surface and Volume Properties
  Accessible surface: 563.602  Positive charged surface: 348.951  Negative charged surface: 214.651  Volume: 316.625
  Hydrophobic surface: 402.852  Hydrophilic surface: 160.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01220084
COMGENEX-ZINC06873354