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CHEMBLOCK-ZINC02841344

 MMsINC code: MMs00533810
Type: Ionized
Formula: C14H24N6+2
SMILES:   [nH+]1ccn(C)c1CN1CCN(CC1)Cc1[nH+]ccn1C
InChI:   InChI=1/C14H22N6/c1-17-5-3-15-13(17)11-19-7-9-20(10-8-19)12-14-16-4-6-18(14)2/h3-6H,7-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.388 g/mol  logS: 0.31772  SlogP: 0.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11604  Sterimol/B1: 2.63564  Sterimol/B2: 2.67234  Sterimol/B3: 5.3326
  Sterimol/B4: 6.00676  Sterimol/L: 15.6396 
 
 Surface and Volume Properties
  Accessible surface: 543.468  Positive charged surface: 538.915  Negative charged surface: 4.55298  Volume: 291.125
  Hydrophobic surface: 338.206  Hydrophilic surface: 205.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs00533807
CHEMBLOCK-ZINC02841344