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CHEMDIV-ZINC06737343

 MMsINC code: MMs01005566
Type: Tautomer
Formula: C20H21FN4
SMILES:   Fc1ccccc1-c1c2n(nc1C)CN(CN2)Cc1ccc(cc1)C
InChI:   InChI=1/C20H21FN4/c1-14-7-9-16(10-8-14)11-24-12-22-20-19(15(2)23-25(20)13-24)17-5-3-4-6-18(17)21/h3-10,22H,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.414 g/mol  logS: -4.55695  SlogP: 4.68154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855793  Sterimol/B1: 3.32899  Sterimol/B2: 3.35214  Sterimol/B3: 4.16476
  Sterimol/B4: 6.99431  Sterimol/L: 15.8201 
 
 Surface and Volume Properties
  Accessible surface: 612.431  Positive charged surface: 377.938  Negative charged surface: 234.493  Volume: 331.5
  Hydrophobic surface: 551.263  Hydrophilic surface: 61.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01005565
CHEMDIV-ZINC06737343