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CHEMDIV-ZINC02440454

 MMsINC code: MMs00875640
Type: Tautomer
Formula: C20H28N6
SMILES:   n1c(c2cc(ccc2nc1NC=1NCN(CN=1)C1CCCCC1)CC)C
InChI:   InChI=1/C20H28N6/c1-3-15-9-10-18-17(11-15)14(2)23-20(24-18)25-19-21-12-26(13-22-19)16-7-5-4-6-8-16/h9-11,16H,3-8,12-13H2,1-2H3,(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.486 g/mol  logS: -5.10564  SlogP: 3.42139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381396  Sterimol/B1: 2.07825  Sterimol/B2: 2.73782  Sterimol/B3: 4.82596
  Sterimol/B4: 7.91091  Sterimol/L: 17.5116 
 
 Surface and Volume Properties
  Accessible surface: 640.741  Positive charged surface: 476.995  Negative charged surface: 157.258  Volume: 355.125
  Hydrophobic surface: 502.916  Hydrophilic surface: 137.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00875639
CHEMDIV-ZINC02440454