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CHEMDIV-ZINC00240544

 MMsINC code: MMs00845235
Type: Tautomer
Formula: C16H18FN3
SMILES:   Fc1ccccc1CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H18FN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.339 g/mol  logS: -2.47502  SlogP: 2.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083577  Sterimol/B1: 2.32652  Sterimol/B2: 4.20168  Sterimol/B3: 4.46351
  Sterimol/B4: 4.85421  Sterimol/L: 15.4166 
 
 Surface and Volume Properties
  Accessible surface: 509.411  Positive charged surface: 352.259  Negative charged surface: 157.152  Volume: 267.5
  Hydrophobic surface: 480.407  Hydrophilic surface: 29.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00845234
CHEMDIV-ZINC00240544