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ASINEX-ZINC04983354

 MMsINC code: MMs00421897
Type: Tautomer
Formula: C19H27N7
SMILES:   n1c(nc2n(nnc2c1NCCCN(CC)CC)Cc1ccccc1)C
InChI:   InChI=1/C19H27N7/c1-4-25(5-2)13-9-12-20-18-17-19(22-15(3)21-18)26(24-23-17)14-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.474 g/mol  logS: -3.34002  SlogP: 2.98822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525789  Sterimol/B1: 2.36804  Sterimol/B2: 3.59295  Sterimol/B3: 4.56722
  Sterimol/B4: 8.48741  Sterimol/L: 18.7598 
 
 Surface and Volume Properties
  Accessible surface: 686.126  Positive charged surface: 477.429  Negative charged surface: 208.696  Volume: 364.625
  Hydrophobic surface: 531.944  Hydrophilic surface: 154.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00421896
ASINEX-ZINC04983354