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PUBCHEM-ZINC01755373

 MMsINC code: MMs02820062
Type: Neutral
Formula: C16H24N6
SMILES:   n1c(N)c2nc3CCCCCCCCCCc3nc2nc1N
InChI:   InChI=1/C16H24N6/c17-14-13-15(22-16(18)21-14)20-12-10-8-6-4-2-1-3-5-7-9-11(12)19-13/h1-10H2,(H4,17,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -5.19836  SlogP: 2.80354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612039  Sterimol/B1: 2.85181  Sterimol/B2: 3.52282  Sterimol/B3: 4.25947
  Sterimol/B4: 5.82311  Sterimol/L: 15.092 
 
 Surface and Volume Properties
  Accessible surface: 529.26  Positive charged surface: 404.801  Negative charged surface: 124.459  Volume: 297.75
  Hydrophobic surface: 307.635  Hydrophilic surface: 221.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.