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PUBCHEM-ZINC03632286

 MMsINC code: MMs03028111
Type: Neutral
Formula: C17H22FN3O
SMILES:   Fc1cc(ccc1OC)CN(CCN(C)C)c1ncccc1
InChI:   InChI=1/C17H22FN3O/c1-20(2)10-11-21(17-6-4-5-9-19-17)13-14-7-8-16(22-3)15(18)12-14/h4-9,12H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.381 g/mol  logS: -2.37656  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949309  Sterimol/B1: 3.14008  Sterimol/B2: 3.23537  Sterimol/B3: 4.13418
  Sterimol/B4: 8.77561  Sterimol/L: 15.6626 
 
 Surface and Volume Properties
  Accessible surface: 563.685  Positive charged surface: 431.163  Negative charged surface: 132.522  Volume: 306.875
  Hydrophobic surface: 533.952  Hydrophilic surface: 29.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03028112
PUBCHEM-ZINC03632286