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PUBCHEM-ZINC05933555

 MMsINC code: MMs03451455
Type: Ionized
Formula: C12H24N4O+2
SMILES:   OCCC[NH2+]CCNCc1nc(ccc1)C[NH3+]
InChI:   InChI=1/C12H22N4O/c13-9-11-3-1-4-12(16-11)10-15-7-6-14-5-2-8-17/h1,3-4,14-15,17H,2,5-10,13H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.351 g/mol  logS: 0.44461  SlogP: -1.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301394  Sterimol/B1: 2.55951  Sterimol/B2: 3.24223  Sterimol/B3: 3.50078
  Sterimol/B4: 6.63893  Sterimol/L: 18.5225 
 
 Surface and Volume Properties
  Accessible surface: 553.708  Positive charged surface: 469.759  Negative charged surface: 83.9491  Volume: 259.5
  Hydrophobic surface: 362.517  Hydrophilic surface: 191.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03451454
PUBCHEM-ZINC05933555