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ENAMINE-ZINC03293350

 MMsINC code: MMs01354502
Type: Ionized
Formula: C23H19Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1C1c2c([nH]c3c2cccc3)C([NH2+]C1)c1ccc(O)cc1
InChI:   InChI=1/C23H18Cl2N2O/c24-14-7-10-16(19(25)11-14)18-12-26-22(13-5-8-15(28)9-6-13)23-21(18)17-3-1-2-4-20(17)27-23/h1-11,18,22,26-28H,12H2/p+1/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.324 g/mol  logS: -6.24467  SlogP: 5.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110611  Sterimol/B1: 3.30523  Sterimol/B2: 4.28427  Sterimol/B3: 4.72904
  Sterimol/B4: 8.21885  Sterimol/L: 17.8097 
 
 Surface and Volume Properties
  Accessible surface: 634.014  Positive charged surface: 323.03  Negative charged surface: 308.189  Volume: 376.875
  Hydrophobic surface: 535.888  Hydrophilic surface: 98.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01354501
ENAMINE-ZINC03293350