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PUBCHEM-ZINC05113495

 MMsINC code: MMs03201747
Type: Neutral
Formula: C8H23N5
SMILES:   N(CCNCCN)(CCN)CCN
InChI:   InChI=1/C8H23N5/c9-1-4-12-5-8-13(6-2-10)7-3-11/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.307 g/mol  logS: 1.67055  SlogP: -2.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493811  Sterimol/B1: 2.86389  Sterimol/B2: 3.15684  Sterimol/B3: 4.45431
  Sterimol/B4: 6.07797  Sterimol/L: 14.0434 
 
 Surface and Volume Properties
  Accessible surface: 467.385  Positive charged surface: 418.733  Negative charged surface: 48.6524  Volume: 210.625
  Hydrophobic surface: 247.566  Hydrophilic surface: 219.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03201748
PUBCHEM-ZINC05113495