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PEAKDALE-ZINC01738395

 MMsINC code: MMs02614405
Type: Tautomer
Formula: C20H19N7
SMILES:   n1c(cc(nc1-c1ccncc1)NCCCn1ccnc1)-c1ncccc1
InChI:   InChI=1/C20H19N7/c1-2-7-23-17(4-1)18-14-19(24-8-3-12-27-13-11-22-15-27)26-20(25-18)16-5-9-21-10-6-16/h1-2,4-7,9-11,13-15H,3,8,12H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -3.42316  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213009  Sterimol/B1: 3.46134  Sterimol/B2: 3.53746  Sterimol/B3: 3.75636
  Sterimol/B4: 11.1871  Sterimol/L: 18.3664 
 
 Surface and Volume Properties
  Accessible surface: 652.862  Positive charged surface: 477.048  Negative charged surface: 170.278  Volume: 349
  Hydrophobic surface: 527.805  Hydrophilic surface: 125.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02614404
PEAKDALE-ZINC01738395