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PUBCHEM-ZINC05424448

 MMsINC code: MMs03265976
Type: Neutral
Formula: C16H24N4
SMILES:   n1c(CC)c(C23CC4CC(C2)CC(C3)C4)c(nc1N)N
InChI:   InChI=1/C16H24N4/c1-2-12-13(14(17)20-15(18)19-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,2-8H2,1H3,(H4,17,18,19,20)/t9-,10+,11-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.396 g/mol  logS: -5.64899  SlogP: 2.67117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187427  Sterimol/B1: 2.45426  Sterimol/B2: 3.20262  Sterimol/B3: 4.69461
  Sterimol/B4: 7.72269  Sterimol/L: 12.7302 
 
 Surface and Volume Properties
  Accessible surface: 465.024  Positive charged surface: 370.439  Negative charged surface: 94.5849  Volume: 268.5
  Hydrophobic surface: 291.515  Hydrophilic surface: 173.509
 
 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.