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IBS-ZINC04936783

 MMsINC code: MMs01908252
Type: Tautomer
Formula: C22H24N4
SMILES:   n1ccc(cc1)/C(=N/N1CCN(CC1)Cc1c2c(ccc1)cccc2)/C
InChI:   InChI=1/C22H24N4/c1-18(19-9-11-23-12-10-19)24-26-15-13-25(14-16-26)17-21-7-4-6-20-5-2-3-8-22(20)21/h2-12H,13-17H2,1H3/b24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -3.99916  SlogP: 4.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183274  Sterimol/B1: 3.62713  Sterimol/B2: 4.59089  Sterimol/B3: 4.83631
  Sterimol/B4: 6.28536  Sterimol/L: 14.8418 
 
 Surface and Volume Properties
  Accessible surface: 603.688  Positive charged surface: 423.307  Negative charged surface: 172.439  Volume: 357.125
  Hydrophobic surface: 567.601  Hydrophilic surface: 36.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01908251
IBS-ZINC04936783