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ENAMINE-ZINC03293344

 MMsINC code: MMs01354492
Type: Ionized
Formula: C23H20ClN2O+
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C([NH2+]C1)c1ccccc1O
InChI:   InChI=1/C23H19ClN2O/c24-18-10-4-1-7-14(18)17-13-25-22(16-9-3-6-12-20(16)27)23-21(17)15-8-2-5-11-19(15)26-23/h1-12,17,22,25-27H,13H2/p+1/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.879 g/mol  logS: -5.51038  SlogP: 4.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287877  Sterimol/B1: 4.03234  Sterimol/B2: 4.55982  Sterimol/B3: 4.5927
  Sterimol/B4: 8.0794  Sterimol/L: 13.9618 
 
 Surface and Volume Properties
  Accessible surface: 600.359  Positive charged surface: 337.019  Negative charged surface: 261.02  Volume: 362
  Hydrophobic surface: 515.702  Hydrophilic surface: 84.657
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01354491
ENAMINE-ZINC03293344