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ASINEX-ZINC00441295

 MMsINC code: MMs00134898
Type: Neutral
Formula: C17H18ClN3O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C17H18ClN3O/c18-16-5-1-4-15(11-16)17(22)21-9-7-20(8-10-21)13-14-3-2-6-19-12-14/h1-6,11-12H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.804 g/mol  logS: -2.7158  SlogP: 2.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875428  Sterimol/B1: 2.31797  Sterimol/B2: 2.82656  Sterimol/B3: 5.04779
  Sterimol/B4: 6.88198  Sterimol/L: 15.6158 
 
 Surface and Volume Properties
  Accessible surface: 553.515  Positive charged surface: 352.216  Negative charged surface: 201.299  Volume: 300.125
  Hydrophobic surface: 497.052  Hydrophilic surface: 56.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00134899
ASINEX-ZINC00441295