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CHEMDIV-ZINC04136198

 MMsINC code: MMs00928601
Type: Tautomer
Formula: C25H26N6
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2N1CCN(CC1)c1nccc(c1)C)CCC
InChI:   InChI=1/C25H26N6/c1-3-6-19-16-24(30-13-11-29(12-14-30)23-15-18(2)9-10-27-23)31-22-8-5-4-7-21(22)28-25(31)20(19)17-26/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.525 g/mol  logS: -5.82928  SlogP: 4.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743392  Sterimol/B1: 1.99696  Sterimol/B2: 3.64581  Sterimol/B3: 3.91317
  Sterimol/B4: 12.9406  Sterimol/L: 18.1171 
 
 Surface and Volume Properties
  Accessible surface: 705.569  Positive charged surface: 471.961  Negative charged surface: 233.608  Volume: 413.125
  Hydrophobic surface: 562.959  Hydrophilic surface: 142.61
 
 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:


MMs00928600
CHEMDIV-ZINC04136198