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PUBCHEM-ZINC02019062

 MMsINC code: MMs02854710
Type: Ionized
Formula: C15H19N2O2+
SMILES:   o1nc(cc1C([NH+]1CCOCC1)C)-c1ccccc1
InChI:   InChI=1/C15H18N2O2/c1-12(17-7-9-18-10-8-17)15-11-14(16-19-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -3.04508  SlogP: 1.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805741  Sterimol/B1: 2.23609  Sterimol/B2: 3.06512  Sterimol/B3: 4.21196
  Sterimol/B4: 7.11742  Sterimol/L: 16.1973 
 
 Surface and Volume Properties
  Accessible surface: 503.883  Positive charged surface: 342.798  Negative charged surface: 161.085  Volume: 264.375
  Hydrophobic surface: 430.382  Hydrophilic surface: 73.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02854709
PUBCHEM-ZINC02019062