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COMGENEX-ZINC04491382

 MMsINC code: MMs01142161
Type: Neutral
Formula: C26H31ClN2O
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)C(CC)c1ccccc1)CC(C)C
InChI:   InChI=1/C26H31ClN2O/c1-4-25(22-11-6-5-7-12-22)26(30)29(17-20(2)3)19-24-14-9-15-28(24)18-21-10-8-13-23(27)16-21/h5-16,20,25H,4,17-19H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423 g/mol  logS: -5.69447  SlogP: 6.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21442  Sterimol/B1: 4.09862  Sterimol/B2: 5.43099  Sterimol/B3: 6.75999
  Sterimol/B4: 7.04361  Sterimol/L: 15.7097 
 
 Surface and Volume Properties
  Accessible surface: 706.082  Positive charged surface: 386.128  Negative charged surface: 319.954  Volume: 436.5
  Hydrophobic surface: 604.124  Hydrophilic surface: 101.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.