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ENAMINE-ZINC03338070

 MMsINC code: MMs01381187
Type: Ionized
Formula: C16H19N4O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nccnc1
InChI:   InChI=1/C16H18N4O2/c1-2-14-15(22-12-21-14)9-13(1)11-19-5-7-20(8-6-19)16-10-17-3-4-18-16/h1-4,9-10H,5-8,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -0.85261  SlogP: 0.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595956  Sterimol/B1: 2.87518  Sterimol/B2: 2.91979  Sterimol/B3: 3.9812
  Sterimol/B4: 5.86503  Sterimol/L: 17.1451 
 
 Surface and Volume Properties
  Accessible surface: 539.132  Positive charged surface: 438.825  Negative charged surface: 100.306  Volume: 290.125
  Hydrophobic surface: 422.207  Hydrophilic surface: 116.925
 
 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:


MMs01381186
ENAMINE-ZINC03338070