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NCID-ZINC01693765

 MMsINC code: MMs02325203
Type: Tautomer
Formula: C16H26Cl2N6
SMILES:   ClCCN1CCN(CC1)c1nc(ncc1)N1CCN(CC1)CCCl
InChI:   InChI=1/C16H26Cl2N6/c17-2-5-21-7-11-23(12-8-21)15-1-4-19-16(20-15)24-13-9-22(6-3-18)10-14-24/h1,4H,2-3,5-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.332 g/mol  logS: -2.67958  SlogP: 1.1982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385726  Sterimol/B1: 2.49474  Sterimol/B2: 3.19984  Sterimol/B3: 4.24589
  Sterimol/B4: 7.67444  Sterimol/L: 20.4084 
 
 Surface and Volume Properties
  Accessible surface: 642.568  Positive charged surface: 471.885  Negative charged surface: 170.683  Volume: 345.625
  Hydrophobic surface: 451.2  Hydrophilic surface: 191.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02325202
NCID-ZINC01693765