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PUBCHEM-ZINC05410621

 MMsINC code: MMs03260275
Type: Neutral
Formula: C13H33N5
SMILES:   N(CCCCN)CCCNCCCNCCCN
InChI:   InChI=1/C13H33N5/c14-6-1-2-8-16-10-4-12-18-13-5-11-17-9-3-7-15/h16-18H,1-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.442 g/mol  logS: 0.71707  SlogP: -0.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105016  Sterimol/B1: 2.42487  Sterimol/B2: 2.49005  Sterimol/B3: 2.62595
  Sterimol/B4: 3.16923  Sterimol/L: 25.1534 
 
 Surface and Volume Properties
  Accessible surface: 647.167  Positive charged surface: 580.377  Negative charged surface: 66.7898  Volume: 305
  Hydrophobic surface: 455.425  Hydrophilic surface: 191.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03260276
PUBCHEM-ZINC05410621