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PUBCHEM-ZINC05113671

 MMsINC code: MMs03201853
Type: Neutral
Formula: C9H24N4O3
SMILES:   O(CCN)CN(COCCN)COCCN
InChI:   InChI=1/C9H24N4O3/c10-1-4-14-7-13(8-15-5-2-11)9-16-6-3-12/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.316 g/mol  logS: 1.89307  SlogP: -1.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.564789  Sterimol/B1: 2.4571  Sterimol/B2: 4.87862  Sterimol/B3: 5.54046
  Sterimol/B4: 5.56122  Sterimol/L: 10.993 
 
 Surface and Volume Properties
  Accessible surface: 471.055  Positive charged surface: 429.903  Negative charged surface: 41.1516  Volume: 244.5
  Hydrophobic surface: 276.958  Hydrophilic surface: 194.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03201854
PUBCHEM-ZINC05113671