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SIAL-ZINC03070162

 MMsINC code: MMs03914842
Type: Neutral
Formula: C8H22N4
SMILES:   N(C(CCNCCN)C)CCN
InChI:   InChI=1/C8H22N4/c1-8(12-7-4-10)2-5-11-6-3-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=11.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: 0.96388  SlogP: -1.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427168  Sterimol/B1: 2.36437  Sterimol/B2: 2.72916  Sterimol/B3: 2.98096
  Sterimol/B4: 6.9474  Sterimol/L: 14.4238 
 
 Surface and Volume Properties
  Accessible surface: 452.359  Positive charged surface: 389.347  Negative charged surface: 63.0117  Volume: 199.625
  Hydrophobic surface: 269.832  Hydrophilic surface: 182.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03914843
SIAL-ZINC03070162