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PUBCHEM-ZINC05113671

 MMsINC code: MMs03201854
Type: Ionized
Formula: C9H27N4O3+3
SMILES:   O(CC[NH3+])CN(COCC[NH3+])COCC[NH3+]
InChI:   InChI=1/C9H24N4O3/c10-1-4-14-7-13(8-15-5-2-11)9-16-6-3-12/h1-12H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.34 g/mol  logS: 1.96624  SlogP: -4.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152823  Sterimol/B1: 2.67332  Sterimol/B2: 2.74846  Sterimol/B3: 4.55141
  Sterimol/B4: 8.94187  Sterimol/L: 13.3265 
 
 Surface and Volume Properties
  Accessible surface: 515.105  Positive charged surface: 504.451  Negative charged surface: 10.6547  Volume: 252.375
  Hydrophobic surface: 256.652  Hydrophilic surface: 258.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: 0
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Parent related molecule:


MMs03201853
PUBCHEM-ZINC05113671