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CHEMDIV-ZINC02416845

 MMsINC code: MMs00875312
Type: Tautomer
Formula: C21H24N6
SMILES:   n1c(c2c(nc1NC=1NCN(CN=1)CCc1ccccc1)cc(cc2)C)C
InChI:   InChI=1/C21H24N6/c1-15-8-9-18-16(2)24-21(25-19(18)12-15)26-20-22-13-27(14-23-20)11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.465 g/mol  logS: -4.94865  SlogP: 3.07741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201247  Sterimol/B1: 3.14964  Sterimol/B2: 3.50507  Sterimol/B3: 4.78905
  Sterimol/B4: 4.97205  Sterimol/L: 21.2938 
 
 Surface and Volume Properties
  Accessible surface: 666.456  Positive charged surface: 449.166  Negative charged surface: 211.979  Volume: 362.25
  Hydrophobic surface: 549.068  Hydrophilic surface: 117.388
 
 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:


MMs00875311
CHEMDIV-ZINC02416845