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IBS-ZINC01824530

 MMsINC code: MMs01777515
Type: Neutral
Formula: C22H27Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(O)(C)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C22H27Cl2NO/c1-4-5-19-21(16-8-12-18(24)13-9-16)25-20(14(2)22(19,3)26)15-6-10-17(23)11-7-15/h6-14,19-21,25-26H,4-5H2,1-3H3/t14-,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.37 g/mol  logS: -6.47289  SlogP: 6.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411794  Sterimol/B1: 2.56104  Sterimol/B2: 2.88974  Sterimol/B3: 7.49784
  Sterimol/B4: 8.23778  Sterimol/L: 14.8142 
 
 Surface and Volume Properties
  Accessible surface: 611.051  Positive charged surface: 312.327  Negative charged surface: 298.724  Volume: 370.5
  Hydrophobic surface: 527.812  Hydrophilic surface: 83.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01777516
IBS-ZINC01824530