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PUBCHEM-ZINC05511751

 MMsINC code: MMs03292370
Type: Neutral
Formula: C15H28ClN5
SMILES:   Clc1nc(nc(n1)NCCCCCC)NCCCCCC
InChI:   InChI=1/C15H28ClN5/c1-3-5-7-9-11-17-14-19-13(16)20-15(21-14)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.877 g/mol  logS: -6.73191  SlogP: 4.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093929  Sterimol/B1: 2.11214  Sterimol/B2: 2.37553  Sterimol/B3: 2.37636
  Sterimol/B4: 7.16507  Sterimol/L: 24.3659 
 
 Surface and Volume Properties
  Accessible surface: 673.856  Positive charged surface: 496.081  Negative charged surface: 177.774  Volume: 330.625
  Hydrophobic surface: 520.303  Hydrophilic surface: 153.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.