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NCID-ZINC01645244

 MMsINC code: MMs02286173
Type: Tautomer
Formula: C16H24N8
SMILES:   N#CCN1CCN(CCN(CCN(CC1)CC#N)CC#N)CC#N
InChI:   InChI=1/C16H24N8/c17-1-5-21-9-11-22(6-2-18)13-15-24(8-4-20)16-14-23(7-3-19)12-10-21/h5-16H2

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Potential Energy
Epot(MMFF94)=416.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.424 g/mol  logS: -0.84042  SlogP: -0.697664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333595  Sterimol/B1: 3.91245  Sterimol/B2: 4.24843  Sterimol/B3: 5.51292
  Sterimol/B4: 5.84205  Sterimol/L: 12.1522 
 
 Surface and Volume Properties
  Accessible surface: 533.787  Positive charged surface: 350.114  Negative charged surface: 183.673  Volume: 322.5
  Hydrophobic surface: 243.032  Hydrophilic surface: 290.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs02286172
NCID-ZINC01645244