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PUBCHEM-ZINC05552625

 MMsINC code: MMs03305120
Type: Ionized
Formula: C20H22Cl2N3O2-
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)/p-1/b24-23+/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.321 g/mol  logS: -5.78039  SlogP: 5.67472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978181  Sterimol/B1: 2.31495  Sterimol/B2: 3.21833  Sterimol/B3: 6.48361
  Sterimol/B4: 7.10132  Sterimol/L: 17.6063 
 
 Surface and Volume Properties
  Accessible surface: 662.27  Positive charged surface: 346.947  Negative charged surface: 315.323  Volume: 381.375
  Hydrophobic surface: 448.404  Hydrophilic surface: 213.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03305119
PUBCHEM-ZINC05552625