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CHEMDIV-ZINC06821523

 MMsINC code: MMs01044072
Type: Tautomer
Formula: C20H26N6
SMILES:   n12nc(nc1N=C(C=C2NC1CCN(CC1)Cc1ccccc1)C)CC
InChI:   InChI=1/C20H26N6/c1-3-18-23-20-21-15(2)13-19(26(20)24-18)22-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16/h4-8,13,17,22H,3,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.47 g/mol  logS: -3.89747  SlogP: 3.26547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088351  Sterimol/B1: 2.22097  Sterimol/B2: 4.38981  Sterimol/B3: 4.41968
  Sterimol/B4: 8.52371  Sterimol/L: 18.2227 
 
 Surface and Volume Properties
  Accessible surface: 658.08  Positive charged surface: 467.263  Negative charged surface: 190.817  Volume: 357.25
  Hydrophobic surface: 542.407  Hydrophilic surface: 115.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01044071
CHEMDIV-ZINC06821523