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PUBCHEM-ZINC05839560

 MMsINC code: MMs03409964
Type: Neutral
Formula: C14H24N6
SMILES:   n1cnc2n(cnc2c1N)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H24N6/c1-4-19(5-2)8-6-7-11(3)20-10-18-12-13(15)16-9-17-14(12)20/h9-11H,4-8H2,1-3H3,(H2,15,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.388 g/mol  logS: -2.68115  SlogP: 2.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772444  Sterimol/B1: 2.21316  Sterimol/B2: 3.66888  Sterimol/B3: 4.61842
  Sterimol/B4: 7.05307  Sterimol/L: 16.6479 
 
 Surface and Volume Properties
  Accessible surface: 553.007  Positive charged surface: 434.289  Negative charged surface: 118.718  Volume: 288.625
  Hydrophobic surface: 331.008  Hydrophilic surface: 221.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03409965
PUBCHEM-ZINC05839560