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ASINEX-ZINC00814392

 MMsINC code: MMs00177592
Type: Tautomer
Formula: C19H20N4
SMILES:   [nH]1c2c(nc1CCCc1[nH]c3c(n1)cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C19H20N4/c1-12-6-8-14-16(10-12)22-18(20-14)4-3-5-19-21-15-9-7-13(2)11-17(15)23-19/h6-11H,3-5H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -4.90193  SlogP: 4.23128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556339  Sterimol/B1: 2.18612  Sterimol/B2: 2.74568  Sterimol/B3: 4.71708
  Sterimol/B4: 7.02037  Sterimol/L: 17.7776 
 
 Surface and Volume Properties
  Accessible surface: 610.089  Positive charged surface: 404.621  Negative charged surface: 205.468  Volume: 310.375
  Hydrophobic surface: 522.889  Hydrophilic surface: 87.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00177591
ASINEX-ZINC00814392