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ASINEX-ZINC00195791

 MMsINC code: MMs00090010
Type: Tautomer
Formula: C17H19N3
SMILES:   n1c(CCC)c(CC)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C17H19N3/c1-3-8-15-13(4-2)16(12-9-6-5-7-10-12)14(11-18)17(19)20-15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -4.64226  SlogP: 3.71732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133454  Sterimol/B1: 3.22458  Sterimol/B2: 3.4181  Sterimol/B3: 4.36096
  Sterimol/B4: 7.18309  Sterimol/L: 13.8771 
 
 Surface and Volume Properties
  Accessible surface: 511.068  Positive charged surface: 326.638  Negative charged surface: 183.349  Volume: 280.375
  Hydrophobic surface: 335.241  Hydrophilic surface: 175.827
 
 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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Parent related molecule:


MMs00090009
ASINEX-ZINC00195791