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PEAKDALE-ZINC01739191

 MMsINC code: MMs02614600
Type: Neutral
Formula: C19H23F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCN2CCOCC2)c1)C
InChI:   InChI=1/C19H23F3N4O/c1-14-24-17(15-4-2-5-16(12-15)19(20,21)22)13-18(25-14)23-6-3-7-26-8-10-27-11-9-26/h2,4-5,12-13H,3,6-11H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.414 g/mol  logS: -4.23062  SlogP: 3.91652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209495  Sterimol/B1: 2.19844  Sterimol/B2: 2.87004  Sterimol/B3: 3.39708
  Sterimol/B4: 9.70341  Sterimol/L: 18.8787 
 
 Surface and Volume Properties
  Accessible surface: 662.603  Positive charged surface: 426.012  Negative charged surface: 231.199  Volume: 349
  Hydrophobic surface: 476.253  Hydrophilic surface: 186.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02614601
PEAKDALE-ZINC01739191