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CHEMDIV-ZINC02420940

 MMsINC code: MMs00875364
Type: Tautomer
Formula: C22H26N6
SMILES:   n1c(c2cc(ccc2nc1NC=1NCN(CN=1)CCc1ccccc1)CC)C
InChI:   InChI=1/C22H26N6/c1-3-17-9-10-20-19(13-17)16(2)25-22(26-20)27-21-23-14-28(15-24-21)12-11-18-7-5-4-6-8-18/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -5.46387  SlogP: 3.33136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245982  Sterimol/B1: 2.15501  Sterimol/B2: 2.49561  Sterimol/B3: 4.14986
  Sterimol/B4: 8.50324  Sterimol/L: 19.8084 
 
 Surface and Volume Properties
  Accessible surface: 682.037  Positive charged surface: 471.261  Negative charged surface: 205.597  Volume: 378.5
  Hydrophobic surface: 545.113  Hydrophilic surface: 136.924
 
 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:


MMs00875363
CHEMDIV-ZINC02420940