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COMGENEX-ZINC06711763

 MMsINC code: MMs01191553
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1cc(ccc1)C(CC(=O)NCc1ccccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H25ClN2O/c1-2-29-18-24(22-13-6-7-14-25(22)29)23(20-11-8-12-21(27)15-20)16-26(30)28-17-19-9-4-3-5-10-19/h3-15,18,23H,2,16-17H2,1H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.952 g/mol  logS: -6.13017  SlogP: 6.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179059  Sterimol/B1: 2.23854  Sterimol/B2: 2.75417  Sterimol/B3: 8.18083
  Sterimol/B4: 9.66306  Sterimol/L: 17.5071 
 
 Surface and Volume Properties
  Accessible surface: 724.295  Positive charged surface: 409.976  Negative charged surface: 310.274  Volume: 414.875
  Hydrophobic surface: 658.911  Hydrophilic surface: 65.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.