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ASINEX-ZINC02466097

 MMsINC code: MMs00272001
Type: Tautomer
Formula: C16H19N3
SMILES:   [nH]1cc(c2c1cccc2)CCNCc1n(ccc1)C
InChI:   InChI=1/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -1.7348  SlogP: 3.46427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320954  Sterimol/B1: 2.77326  Sterimol/B2: 2.78864  Sterimol/B3: 3.45295
  Sterimol/B4: 6.40079  Sterimol/L: 16.2288 
 
 Surface and Volume Properties
  Accessible surface: 531.231  Positive charged surface: 357.327  Negative charged surface: 169.002  Volume: 271.5
  Hydrophobic surface: 439.127  Hydrophilic surface: 92.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00272000
ASINEX-ZINC02466097