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CHEMBRIDGE-ZINC04865675

 MMsINC code: MMs00804886
Type: Neutral
Formula: C22H24ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(Cc1ccccc1)c1occc1)C
InChI:   InChI=1/C22H24ClNO/c1-17(19-9-11-21(23)12-10-19)24-14-13-20(22-8-5-15-25-22)16-18-6-3-2-4-7-18/h2-12,15,17,20,24H,13-14,16H2,1H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.893 g/mol  logS: -5.67352  SlogP: 6.09567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784849  Sterimol/B1: 2.23549  Sterimol/B2: 2.70548  Sterimol/B3: 5.72116
  Sterimol/B4: 7.07187  Sterimol/L: 19.5369 
 
 Surface and Volume Properties
  Accessible surface: 647.352  Positive charged surface: 354.87  Negative charged surface: 292.481  Volume: 362
  Hydrophobic surface: 612.876  Hydrophilic surface: 34.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00804887
CHEMBRIDGE-ZINC04865675