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ASINEX-ZINC00525027

 MMsINC code: MMs00138009
Type: Tautomer
Formula: C18H22N4
SMILES:   n1c2c(n(CC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H22N4/c1-4-22-17-8-6-5-7-16(17)20-18(22)19-13-14-9-11-15(12-10-14)21(2)3/h5-12H,4,13H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.11931  SlogP: 4.2671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567578  Sterimol/B1: 2.48222  Sterimol/B2: 3.42766  Sterimol/B3: 3.78707
  Sterimol/B4: 7.4071  Sterimol/L: 17.9795 
 
 Surface and Volume Properties
  Accessible surface: 587.854  Positive charged surface: 420.944  Negative charged surface: 166.91  Volume: 310.75
  Hydrophobic surface: 526.668  Hydrophilic surface: 61.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00138008
ASINEX-ZINC00525027