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PUBCHEM-ZINC05494818

 MMsINC code: MMs03286105
Type: Ionized
Formula: C13H26N3O+
SMILES:   O=C(NCCN1CC[NH2+]CC1)C1CCCCC1
InChI:   InChI=1/C13H25N3O/c17-13(12-4-2-1-3-5-12)15-8-11-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.40691  SlogP: -0.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570053  Sterimol/B1: 2.5264  Sterimol/B2: 3.39897  Sterimol/B3: 4.41839
  Sterimol/B4: 4.59526  Sterimol/L: 15.9767 
 
 Surface and Volume Properties
  Accessible surface: 511.582  Positive charged surface: 458.547  Negative charged surface: 53.0347  Volume: 263.625
  Hydrophobic surface: 411.271  Hydrophilic surface: 100.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03286104
PUBCHEM-ZINC05494818