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CHEMSTAR-ZINC04016812

 MMsINC code: MMs01087725
Type: Ionized
Formula: C23H26Cl2N3O4+
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)cc1
InChI:   InChI=1/C23H25Cl2N3O4/c1-13(2)26-11-16(29)12-31-17-9-7-15(8-10-17)27-23(30)20-14(3)32-28-22(20)21-18(24)5-4-6-19(21)25/h4-10,13,16,26,29H,11-12H2,1-3H3,(H,27,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.384 g/mol  logS: -6.42318  SlogP: 3.92062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349151  Sterimol/B1: 2.02548  Sterimol/B2: 4.47138  Sterimol/B3: 5.06262
  Sterimol/B4: 10.3654  Sterimol/L: 21.174 
 
 Surface and Volume Properties
  Accessible surface: 769.798  Positive charged surface: 423.524  Negative charged surface: 346.274  Volume: 437.25
  Hydrophobic surface: 628.014  Hydrophilic surface: 141.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01087724
CHEMSTAR-ZINC04016812