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PUBCHEM-ZINC03733531

 MMsINC code: MMs03062328
Type: Ionized
Formula: C13H28N2+2
SMILES:   [NH2+]1CCC(CC)C1C1CCC[NH+](C1)CC
InChI:   InChI=1/C13H26N2/c1-3-11-7-8-14-13(11)12-6-5-9-15(4-2)10-12/h11-14H,3-10H2,1-2H3/p+2/t11-,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.43188  SlogP: -0.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15554  Sterimol/B1: 2.44863  Sterimol/B2: 3.236  Sterimol/B3: 4.81721
  Sterimol/B4: 6.71482  Sterimol/L: 13.7069 
 
 Surface and Volume Properties
  Accessible surface: 474.584  Positive charged surface: 411.211  Negative charged surface: 63.3727  Volume: 251
  Hydrophobic surface: 371.835  Hydrophilic surface: 102.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03062327
PUBCHEM-ZINC03733531