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ASINEX-ZINC02412045

 MMsINC code: MMs00270961
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O1CCN(CC1)CC[NH2+]Cc1cc(OC)ccc1OC
InChI:   InChI=1/C15H24N2O3/c1-18-14-3-4-15(19-2)13(11-14)12-16-5-6-17-7-9-20-10-8-17/h3-4,11,16H,5-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -1.39112  SlogP: 0.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527616  Sterimol/B1: 2.41472  Sterimol/B2: 3.4338  Sterimol/B3: 3.9942
  Sterimol/B4: 6.59397  Sterimol/L: 17.5891 
 
 Surface and Volume Properties
  Accessible surface: 564.056  Positive charged surface: 498.077  Negative charged surface: 65.979  Volume: 291
  Hydrophobic surface: 515.94  Hydrophilic surface: 48.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00270960
ASINEX-ZINC02412045