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SIAL-ZINC03070163

 MMsINC code: MMs03914844
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-/m1/s1

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Potential Energy
Epot(MMFF94)=8.36258 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: 0.0569506  Sterimol/B1: 2.30997  Sterimol/B2: 2.78363  Sterimol/B3: 3.07932
  Sterimol/B4: 6.91093  Sterimol/L: 14.4085 
 
 Surface and Volume Properties
  Accessible surface: 451.446  Positive charged surface: 392.017  Negative charged surface: 59.4296  Volume: 201.25
  Hydrophobic surface: 265.102  Hydrophilic surface: 186.344
 
 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


MMs03914845
SIAL-ZINC03070163