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PUBCHEM-ZINC06044592

 MMsINC code: MMs03511020
Type: Neutral
Formula: C17H19F2N3
SMILES:   Fc1cc(F)ccc1C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C17H19F2N3/c1-12-2-5-16(21-11-12)17(22-8-6-20-7-9-22)14-4-3-13(18)10-15(14)19/h2-5,10-11,17,20H,6-9H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.356 g/mol  logS: -2.58522  SlogP: 2.75832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176726  Sterimol/B1: 3.2954  Sterimol/B2: 4.37575  Sterimol/B3: 5.02307
  Sterimol/B4: 7.39046  Sterimol/L: 13.1926 
 
 Surface and Volume Properties
  Accessible surface: 523.786  Positive charged surface: 360.279  Negative charged surface: 163.508  Volume: 287.25
  Hydrophobic surface: 491.243  Hydrophilic surface: 32.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03511021
PUBCHEM-ZINC06044592