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PUBCHEM-ZINC03726208

 MMsINC code: MMs03058340
Type: Neutral
Formula: C17H17Cl2FN2
SMILES:   Clc1c(cccc1Cl)C(N1CCNCC1)c1ccccc1F
InChI:   InChI=1/C17H17Cl2FN2/c18-14-6-3-5-13(16(14)19)17(22-10-8-21-9-11-22)12-4-1-2-7-15(12)20/h1-7,17,21H,8-11H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.241 g/mol  logS: -4.70357  SlogP: 4.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272382  Sterimol/B1: 2.8931  Sterimol/B2: 3.95086  Sterimol/B3: 4.94822
  Sterimol/B4: 8.81431  Sterimol/L: 11.1534 
 
 Surface and Volume Properties
  Accessible surface: 516.124  Positive charged surface: 298.765  Negative charged surface: 217.359  Volume: 299.125
  Hydrophobic surface: 483.979  Hydrophilic surface: 32.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058341
PUBCHEM-ZINC03726208