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ASINEX-ZINC00053281

 MMsINC code: MMs00065784
Type: Neutral
Formula: C16H17N3
SMILES:   n1c(N)c(C#N)c(cc1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17N3/c1-10(2)12-4-6-13(7-5-12)14-8-11(3)19-16(18)15(14)9-17/h4-8,10H,1-3H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -4.75394  SlogP: 3.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573046  Sterimol/B1: 2.25576  Sterimol/B2: 3.06118  Sterimol/B3: 3.48203
  Sterimol/B4: 7.58214  Sterimol/L: 14.3403 
 
 Surface and Volume Properties
  Accessible surface: 506.799  Positive charged surface: 320.171  Negative charged surface: 182.067  Volume: 262.625
  Hydrophobic surface: 327.593  Hydrophilic surface: 179.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00065785
ASINEX-ZINC00053281