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ASINEX-ZINC06494059

 MMsINC code: MMs00441726
Type: Tautomer
Formula: C16H22N4
SMILES:   n12CCN(c1nc1c2cccc1)CCN1CCCCC1
InChI:   InChI=1/C16H22N4/c1-4-8-18(9-5-1)10-11-19-12-13-20-15-7-3-2-6-14(15)17-16(19)20/h2-3,6-7H,1,4-5,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -3.02862  SlogP: 2.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11536  Sterimol/B1: 2.45901  Sterimol/B2: 3.49947  Sterimol/B3: 4.31565
  Sterimol/B4: 7.83345  Sterimol/L: 14.5122 
 
 Surface and Volume Properties
  Accessible surface: 527.547  Positive charged surface: 402.556  Negative charged surface: 124.991  Volume: 280.125
  Hydrophobic surface: 481.355  Hydrophilic surface: 46.192
 
 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:


MMs00441725
ASINEX-ZINC06494059