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PUBCHEM-ZINC05419393

 MMsINC code: MMs03263238
Type: Neutral
Formula: C22H26Cl2N2O2
SMILES:   Clc1cc(Cl)cc(C(N2CCCCC2)C(=O)Nc2c(cccc2C)C)c1OC
InChI:   InChI=1/C22H26Cl2N2O2/c1-14-8-7-9-15(2)19(14)25-22(27)20(26-10-5-4-6-11-26)17-12-16(23)13-18(24)21(17)28-3/h7-9,12-13,20H,4-6,10-11H2,1-3H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.368 g/mol  logS: -5.84681  SlogP: 5.88004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325317  Sterimol/B1: 4.31293  Sterimol/B2: 4.53406  Sterimol/B3: 6.14365
  Sterimol/B4: 7.49856  Sterimol/L: 13.9979 
 
 Surface and Volume Properties
  Accessible surface: 651.487  Positive charged surface: 388.765  Negative charged surface: 262.722  Volume: 393.125
  Hydrophobic surface: 636.065  Hydrophilic surface: 15.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03263239
PUBCHEM-ZINC05419393