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PUBCHEM-ZINC04146793

MMsINC code: MMs03093964

Type: Ionized
Formula: C15H28N2O+2
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)CC([NH+](C)C)C
InChI:   InChI=1/C15H26N2O/c1-13(17(4)5)12-14-6-8-15(9-7-14)18-11-10-16(2)3/h6-9,13H,10-12H2,1-5H3/p+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -1.5445  SlogP: -0.71463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561395  Sterimol/B1: 2.13025  Sterimol/B2: 3.09601  Sterimol/B3: 4.02991
  Sterimol/B4: 5.2995  Sterimol/L: 17.5725 
 
 Surface and Volume Properties
  Accessible surface: 549.168  Positive charged surface: 478.023  Negative charged surface: 71.1448  Volume: 292
  Hydrophobic surface: 430.145  Hydrophilic surface: 119.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs03093963
PUBCHEM-ZINC04146793