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CHEMDIV-ZINC02719605

 MMsINC code: MMs00885873
Type: Tautomer
Formula: C20H19N5
SMILES:   [nH]1c2ncnc(NCCC(c3ccccc3)c3ccccc3)c2nc1
InChI:   InChI=1/C20H19N5/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)11-12-21-19-18-20(23-13-22-18)25-14-24-19/h1-10,13-14,17H,11-12H2,(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.407 g/mol  logS: -5.25326  SlogP: 3.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114731  Sterimol/B1: 2.097  Sterimol/B2: 4.02687  Sterimol/B3: 4.45668
  Sterimol/B4: 8.62476  Sterimol/L: 16.3504 
 
 Surface and Volume Properties
  Accessible surface: 607.342  Positive charged surface: 417.229  Negative charged surface: 190.113  Volume: 324.875
  Hydrophobic surface: 473.321  Hydrophilic surface: 134.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00885872
CHEMDIV-ZINC02719605