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PUBCHEM-ZINC00247572

 MMsINC code: MMs02645310
Type: Neutral
Formula: C12H19FN2
SMILES:   Fc1cc(ccc1)CN(CCN(C)C)C
InChI:   InChI=1/C12H19FN2/c1-14(2)7-8-15(3)10-11-5-4-6-12(13)9-11/h4-6,9H,7-8,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.296 g/mol  logS: -1.4492  SlogP: 2.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770726  Sterimol/B1: 2.49166  Sterimol/B2: 3.08358  Sterimol/B3: 3.67183
  Sterimol/B4: 4.98445  Sterimol/L: 14.5176 
 
 Surface and Volume Properties
  Accessible surface: 452.386  Positive charged surface: 348.725  Negative charged surface: 103.661  Volume: 224.375
  Hydrophobic surface: 443.199  Hydrophilic surface: 9.187
 
 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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Ions/Tautomers related molecules


MMs02645311
PUBCHEM-ZINC00247572