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IFLAB-ZINC04374916

 MMsINC code: MMs02049711
Type: Neutral
Formula: C16H24N6
SMILES:   n1c(NC2CCCCC2)c2c(nc1N1CCCC1)n(nc2)C
InChI:   InChI=1/C16H24N6/c1-21-15-13(11-17-21)14(18-12-7-3-2-4-8-12)19-16(20-15)22-9-5-6-10-22/h11-12H,2-10H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -3.88936  SlogP: 3.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656986  Sterimol/B1: 2.88243  Sterimol/B2: 3.05952  Sterimol/B3: 3.5982
  Sterimol/B4: 8.95591  Sterimol/L: 13.6426 
 
 Surface and Volume Properties
  Accessible surface: 558.113  Positive charged surface: 469.828  Negative charged surface: 82.7252  Volume: 304.5
  Hydrophobic surface: 489.531  Hydrophilic surface: 68.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.