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COMGENEX-ZINC06834693

 MMsINC code: MMs01213714
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25ClN2O/c1-2-3-6-13-24-22(26)14-19(16-9-11-17(23)12-10-16)20-15-25-21-8-5-4-7-18(20)21/h4-5,7-12,15,19,25H,2-3,6,13-14H2,1H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -5.70047  SlogP: 5.6497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815686  Sterimol/B1: 3.84748  Sterimol/B2: 3.90186  Sterimol/B3: 4.32791
  Sterimol/B4: 8.88712  Sterimol/L: 19.2368 
 
 Surface and Volume Properties
  Accessible surface: 677.1  Positive charged surface: 410.628  Negative charged surface: 262.195  Volume: 368.625
  Hydrophobic surface: 577.945  Hydrophilic surface: 99.155
 
 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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Ions/Tautomers related molecules: no related molecules available.