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CHEMBRIDGE-ZINC03878743

 MMsINC code: MMs00755987
Type: Neutral
Formula: C26H32ClN2O2+
SMILES:   Clc1ccc(cc1)-c1[n+](c2c(n1CC(OC1CC(CCC1C(C)C)C)=O)cccc2)C
InChI:   InChI=1/C26H32ClN2O2/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3/q+1/t18-,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.007 g/mol  logS: -8.6149  SlogP: 6.4158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705623  Sterimol/B1: 3.19378  Sterimol/B2: 3.19392  Sterimol/B3: 4.05615
  Sterimol/B4: 11.8069  Sterimol/L: 14.5048 
 
 Surface and Volume Properties
  Accessible surface: 694.894  Positive charged surface: 430.99  Negative charged surface: 263.904  Volume: 437.5
  Hydrophobic surface: 584.469  Hydrophilic surface: 110.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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.