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PUBCHEM-ZINC05986051

 MMsINC code: MMs03478193
Type: Tautomer
Formula: C23H24N6
SMILES:   n1-2c(nc3c1cccc3)C(C#N)=C(NCCN1CCN(CC1)C)c1c-2cccc1
InChI:   InChI=1/C23H24N6/c1-27-12-14-28(15-13-27)11-10-25-22-17-6-2-4-8-20(17)29-21-9-5-3-7-19(21)26-23(29)18(22)16-24/h2-9,25H,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.12012  SlogP: 2.56778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172065  Sterimol/B1: 2.911  Sterimol/B2: 3.43133  Sterimol/B3: 4.3635
  Sterimol/B4: 7.96838  Sterimol/L: 19.5668 
 
 Surface and Volume Properties
  Accessible surface: 654.728  Positive charged surface: 448.069  Negative charged surface: 206.659  Volume: 378.875
  Hydrophobic surface: 572.502  Hydrophilic surface: 82.226
 
 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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Parent related molecule:


MMs03478192
PUBCHEM-ZINC05986051