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PUBCHEM-ZINC00237988

 MMsINC code: MMs02643795
Type: Neutral
Formula: C17H17Cl2FN2
SMILES:   Clc1cc(Cl)ccc1CN1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C17H17Cl2FN2/c18-14-2-1-13(17(19)11-14)12-21-7-9-22(10-8-21)16-5-3-15(20)4-6-16/h1-6,11H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.241 g/mol  logS: -4.89048  SlogP: 4.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103064  Sterimol/B1: 2.755  Sterimol/B2: 3.03767  Sterimol/B3: 4.73144
  Sterimol/B4: 5.70969  Sterimol/L: 16.7842 
 
 Surface and Volume Properties
  Accessible surface: 546.177  Positive charged surface: 282.65  Negative charged surface: 263.526  Volume: 303.625
  Hydrophobic surface: 527.922  Hydrophilic surface: 18.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02643796
PUBCHEM-ZINC00237988