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PUBCHEM-ZINC03711236

 MMsINC code: MMs03054190
Type: Neutral
Formula: C12H20N4
SMILES:   n1c(c2CCCCNc2nc1N)CCCC
InChI:   InChI=1/C12H20N4/c1-2-3-7-10-9-6-4-5-8-14-11(9)16-12(13)15-10/h2-8H2,1H3,(H3,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.63949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -2.85109  SlogP: 2.14954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953  Sterimol/B1: 2.24932  Sterimol/B2: 3.46514  Sterimol/B3: 3.9591
  Sterimol/B4: 7.17215  Sterimol/L: 13.2131 
 
 Surface and Volume Properties
  Accessible surface: 460.059  Positive charged surface: 366.217  Negative charged surface: 93.8417  Volume: 229.375
  Hydrophobic surface: 290.722  Hydrophilic surface: 169.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.