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KEYORGANICS-ZINC04118606

 MMsINC code: MMs02125219
Type: Ionized
Formula: C18H20F3N4O2+
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H19F3N4O2/c19-18(20,21)27-15-6-4-14(5-7-15)23-17(26)13-24-9-11-25(12-10-24)16-3-1-2-8-22-16/h1-8H,9-13H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.378 g/mol  logS: -3.57351  SlogP: 1.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378094  Sterimol/B1: 2.46314  Sterimol/B2: 2.52798  Sterimol/B3: 4.5401
  Sterimol/B4: 5.78166  Sterimol/L: 21.564 
 
 Surface and Volume Properties
  Accessible surface: 628.477  Positive charged surface: 386.955  Negative charged surface: 241.521  Volume: 337.25
  Hydrophobic surface: 430.033  Hydrophilic surface: 198.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02125218
KEYORGANICS-ZINC04118606