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CHEMDIV-ZINC02358125

 MMsINC code: MMs00874382
Type: Tautomer
Formula: C22H26N6
SMILES:   n1c(c2cc(ccc2nc1NC=1NCN(CN=1)Cc1ccc(cc1)C)CC)C
InChI:   InChI=1/C22H26N6/c1-4-17-9-10-20-19(11-17)16(3)25-22(26-20)27-21-23-13-28(14-24-21)12-18-7-5-15(2)6-8-18/h5-11H,4,12-14H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -5.87632  SlogP: 3.86371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558452  Sterimol/B1: 2.32268  Sterimol/B2: 3.28561  Sterimol/B3: 4.97624
  Sterimol/B4: 8.50952  Sterimol/L: 16.9941 
 
 Surface and Volume Properties
  Accessible surface: 682.517  Positive charged surface: 475.677  Negative charged surface: 201.662  Volume: 379.75
  Hydrophobic surface: 538.784  Hydrophilic surface: 143.733
 
 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:


MMs00874381
CHEMDIV-ZINC02358125