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CHEMBLOCK-ZINC02192140

 MMsINC code: MMs00530294
Type: Tautomer
Formula: C23H21Cl2FN2
SMILES:   Clc1ccc(cc1)CN1CCN(Cc2ccc(Cl)cc2)C1c1ccc(F)cc1
InChI:   InChI=1/C23H21Cl2FN2/c24-20-7-1-17(2-8-20)15-27-13-14-28(16-18-3-9-21(25)10-4-18)23(27)19-5-11-22(26)12-6-19/h1-12,23H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.339 g/mol  logS: -6.48315  SlogP: 6.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573854  Sterimol/B1: 2.90834  Sterimol/B2: 3.11822  Sterimol/B3: 3.89218
  Sterimol/B4: 9.73143  Sterimol/L: 18.5535 
 
 Surface and Volume Properties
  Accessible surface: 656.435  Positive charged surface: 301.3  Negative charged surface: 355.135  Volume: 383.375
  Hydrophobic surface: 645.101  Hydrophilic surface: 11.334
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00530293
CHEMBLOCK-ZINC02192140