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ASINEX-ZINC04386063

 MMsINC code: MMs00330746
Type: Tautomer
Formula: C17H19N3
SMILES:   n1c2c(n(CC)c1CN(C)c1ccccc1)cccc2
InChI:   InChI=1/C17H19N3/c1-3-20-16-12-8-7-11-15(16)18-17(20)13-19(2)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.55293  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115217  Sterimol/B1: 2.453  Sterimol/B2: 2.54253  Sterimol/B3: 4.47724
  Sterimol/B4: 8.1863  Sterimol/L: 13.7505 
 
 Surface and Volume Properties
  Accessible surface: 513.512  Positive charged surface: 329.802  Negative charged surface: 183.71  Volume: 280.625
  Hydrophobic surface: 469.669  Hydrophilic surface: 43.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00330745
ASINEX-ZINC04386063