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ACROSORGANICS-ZINC01530708

 MMsINC code: MMs00008936
Type: Ionized
Formula: C6H20N4+2
SMILES:   [NH2+](CCNCC[NH3+])CCN
InChI:   InChI=1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.254 g/mol  logS: 1.54164  SlogP: -3.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316207  Sterimol/B1: 2.31858  Sterimol/B2: 2.65069  Sterimol/B3: 2.67682
  Sterimol/B4: 3.33467  Sterimol/L: 15.3608 
 
 Surface and Volume Properties
  Accessible surface: 414.819  Positive charged surface: 394.571  Negative charged surface: 20.2482  Volume: 174.125
  Hydrophobic surface: 208.638  Hydrophilic surface: 206.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00008934
ACROSORGANICS-ZINC01530708