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COMGENEX-ZINC06771175

 MMsINC code: MMs01204146
Type: Neutral
Formula: C23H24ClN3O
SMILES:   Clc1cc(ccc1)C1N(CCn2c1ccc2)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C23H24ClN3O/c1-16-8-9-20(13-17(16)2)25-22(28)15-27-12-11-26-10-4-7-21(26)23(27)18-5-3-6-19(24)14-18/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.918 g/mol  logS: -5.34178  SlogP: 5.16394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934935  Sterimol/B1: 3.78672  Sterimol/B2: 5.10859  Sterimol/B3: 5.33211
  Sterimol/B4: 6.57159  Sterimol/L: 17.337 
 
 Surface and Volume Properties
  Accessible surface: 676.349  Positive charged surface: 392.941  Negative charged surface: 283.408  Volume: 382.875
  Hydrophobic surface: 622.813  Hydrophilic surface: 53.536
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01204147
COMGENEX-ZINC06771175