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PEAKDALE-ZINC01738196

 MMsINC code: MMs02614355
Type: Tautomer
Formula: C21H20N6
SMILES:   n1c(cc(nc1-c1cccnc1)NCCCn1ccnc1)-c1ccccc1
InChI:   InChI=1/C21H20N6/c1-2-6-17(7-3-1)19-14-20(24-10-5-12-27-13-11-23-16-27)26-21(25-19)18-8-4-9-22-15-18/h1-4,6-9,11,13-16H,5,10,12H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.433 g/mol  logS: -4.7125  SlogP: 4.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214732  Sterimol/B1: 2.50745  Sterimol/B2: 3.46979  Sterimol/B3: 3.74836
  Sterimol/B4: 12.2345  Sterimol/L: 17.7252 
 
 Surface and Volume Properties
  Accessible surface: 654.417  Positive charged surface: 443.554  Negative charged surface: 199.792  Volume: 354.5
  Hydrophobic surface: 546.639  Hydrophilic surface: 107.778
 
 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:


MMs02614354
PEAKDALE-ZINC01738196