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IBS-ZINC02295536

MMsINC code: MMs01826187

Type: Ionized
Formula: C13H24N2O+2
SMILES:   OC(C[NH2+]CCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C13H22N2O/c1-15(2)10-6-9-14-11-13(16)12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/p+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -0.97372  SlogP: -1.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542393  Sterimol/B1: 2.5133  Sterimol/B2: 2.928  Sterimol/B3: 3.99658
  Sterimol/B4: 4.59492  Sterimol/L: 17.2865 
 
 Surface and Volume Properties
  Accessible surface: 515.463  Positive charged surface: 420.607  Negative charged surface: 94.8563  Volume: 254.75
  Hydrophobic surface: 395.924  Hydrophilic surface: 119.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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MMs01826186
IBS-ZINC02295536