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PUBCHEM-ZINC06794607

 MMsINC code: MMs03862369
Type: Ionized
Formula: C7H20N4+2
SMILES:   [NH3+]C(CCCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H18N4/c1-6(8)4-2-3-5-11-7(9)10/h6H,2-5,8H2,1H3,(H4,9,10,11)/p+2/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.265 g/mol  logS: -0.48618  SlogP: -2.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850112  Sterimol/B1: 2.46715  Sterimol/B2: 2.55439  Sterimol/B3: 3.98519
  Sterimol/B4: 4.35923  Sterimol/L: 13.8908 
 
 Surface and Volume Properties
  Accessible surface: 416.903  Positive charged surface: 366.637  Negative charged surface: 50.2658  Volume: 182.875
  Hydrophobic surface: 187.266  Hydrophilic surface: 229.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03862368
PUBCHEM-ZINC06794607