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ENAMINE-ZINC06934835

 MMsINC code: MMs01713020
Type: Tautomer
Formula: C22H23FN4
SMILES:   Fc1ccc(-n2nc(C)c(CNCCc3c4c([nH]c3)cccc4)c2C)cc1
InChI:   InChI=1/C22H23FN4/c1-15-21(16(2)27(26-15)19-9-7-18(23)8-10-19)14-24-12-11-17-13-25-22-6-4-3-5-20(17)22/h3-10,13,24-25H,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.452 g/mol  logS: -4.32032  SlogP: 4.70821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249527  Sterimol/B1: 2.08162  Sterimol/B2: 3.0779  Sterimol/B3: 3.35416
  Sterimol/B4: 8.05156  Sterimol/L: 20.4613 
 
 Surface and Volume Properties
  Accessible surface: 667.361  Positive charged surface: 392.354  Negative charged surface: 270.349  Volume: 364.75
  Hydrophobic surface: 585.132  Hydrophilic surface: 82.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01713019
ENAMINE-ZINC06934835