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ENAMINE-ZINC00723820

 MMsINC code: MMs01235475
Type: Tautomer
Formula: C22H20ClN3
SMILES:   Clc1ccc(cc1)C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H20ClN3/c1-14-11-12-24-20(13-14)26-22(16-7-9-17(23)10-8-16)21-15(2)25-19-6-4-3-5-18(19)21/h3-13,22,25H,1-2H3,(H,24,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.876 g/mol  logS: -5.58176  SlogP: 6.13014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322643  Sterimol/B1: 4.31062  Sterimol/B2: 5.34197  Sterimol/B3: 6.47721
  Sterimol/B4: 6.67737  Sterimol/L: 14.8848 
 
 Surface and Volume Properties
  Accessible surface: 615.533  Positive charged surface: 335.031  Negative charged surface: 277.197  Volume: 354.75
  Hydrophobic surface: 559.574  Hydrophilic surface: 55.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01235474
ENAMINE-ZINC00723820