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PUBCHEM-ZINC05552625

 MMsINC code: MMs03305119
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   ClC(CN(CC(Cl)C)c1cc(C)c(N=Nc2ccccc2C(O)=O)cc1)C
InChI:   InChI=1/C20H23Cl2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/b24-23+/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -5.51994  SlogP: 7.00942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346317  Sterimol/B1: 2.21654  Sterimol/B2: 3.09912  Sterimol/B3: 4.54568
  Sterimol/B4: 8.8385  Sterimol/L: 17.5892 
 
 Surface and Volume Properties
  Accessible surface: 658.917  Positive charged surface: 374.186  Negative charged surface: 284.732  Volume: 378.375
  Hydrophobic surface: 438.007  Hydrophilic surface: 220.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03305120
PUBCHEM-ZINC05552625