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KEYORGANICS-ZINC01390248

 MMsINC code: MMs02099162
Type: Tautomer
Formula: C22H22N4
SMILES:   [nH]1c2c(nc1-c1c3c(ccc1)cccc3)cc(N1CCN(CC1)C)cc2
InChI:   InChI=1/C22H22N4/c1-25-11-13-26(14-12-25)17-9-10-20-21(15-17)24-22(23-20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -6.34226  SlogP: 4.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111695  Sterimol/B1: 2.78679  Sterimol/B2: 3.30499  Sterimol/B3: 4.23062
  Sterimol/B4: 6.42815  Sterimol/L: 18.7955 
 
 Surface and Volume Properties
  Accessible surface: 608.082  Positive charged surface: 418.112  Negative charged surface: 179.825  Volume: 343.375
  Hydrophobic surface: 565.262  Hydrophilic surface: 42.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02099161
KEYORGANICS-ZINC01390248