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PEAKDALE-ZINC01738176

 MMsINC code: MMs02614347
Type: Tautomer
Formula: C21H20N6
SMILES:   n1c(cc(nc1-c1ncccc1)NCCCn1ccnc1)-c1ccccc1
InChI:   InChI=1/C21H20N6/c1-2-7-17(8-3-1)19-15-20(24-11-6-13-27-14-12-22-16-27)26-21(25-19)18-9-4-5-10-23-18/h1-5,7-10,12,14-16H,6,11,13H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.433 g/mol  logS: -4.6813  SlogP: 4.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021084  Sterimol/B1: 2.51512  Sterimol/B2: 3.47017  Sterimol/B3: 3.74797
  Sterimol/B4: 12.2345  Sterimol/L: 18.3493 
 
 Surface and Volume Properties
  Accessible surface: 664.445  Positive charged surface: 444.406  Negative charged surface: 214.504  Volume: 354.25
  Hydrophobic surface: 554.174  Hydrophilic surface: 110.271
 
 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:


MMs02614346
PEAKDALE-ZINC01738176