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ASINEX-ZINC00049567

 MMsINC code: MMs00064737
Type: Tautomer
Formula: C16H19N3
SMILES:   n1(c2c(cccc2)c(C#N)c1CN1CCCCC1)C
InChI:   InChI=1/C16H19N3/c1-18-15-8-4-3-7-13(15)14(11-17)16(18)12-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -2.69824  SlogP: 3.66148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116232  Sterimol/B1: 2.07269  Sterimol/B2: 3.69156  Sterimol/B3: 3.75928
  Sterimol/B4: 7.64184  Sterimol/L: 13.7404 
 
 Surface and Volume Properties
  Accessible surface: 487.62  Positive charged surface: 334.021  Negative charged surface: 148.039  Volume: 265.5
  Hydrophobic surface: 421.446  Hydrophilic surface: 66.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00064736
ASINEX-ZINC00049567