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PUBCHEM-ZINC06095316

 MMsINC code: MMs03541394
Type: Ionized
Formula: C13H26N4O+2
SMILES:   Oc1ccccc1C[NH2+]CCNCC[NH2+]CCN
InChI:   InChI=1/C13H24N4O/c14-5-6-15-7-8-16-9-10-17-11-12-3-1-2-4-13(12)18/h1-4,15-18H,5-11,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.378 g/mol  logS: 0.06011  SlogP: -2.1663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213102  Sterimol/B1: 2.31293  Sterimol/B2: 3.18323  Sterimol/B3: 3.83213
  Sterimol/B4: 4.64949  Sterimol/L: 20.54 
 
 Surface and Volume Properties
  Accessible surface: 577.718  Positive charged surface: 475.677  Negative charged surface: 102.041  Volume: 278.25
  Hydrophobic surface: 392.337  Hydrophilic surface: 185.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03541393
PUBCHEM-ZINC06095316