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ENAMINE-ZINC03311786

 MMsINC code: MMs01364385
Type: Ionized
Formula: C24H24ClN2O+
SMILES:   Clc1ccccc1C(C[NH2+]CC(O)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23ClN2O/c25-22-12-6-4-10-18(22)20(21-15-27-23-13-7-5-11-19(21)23)14-26-16-24(28)17-8-2-1-3-9-17/h1-13,15,20,24,26-28H,14,16H2/p+1/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.922 g/mol  logS: -5.39447  SlogP: 4.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103141  Sterimol/B1: 3.25676  Sterimol/B2: 3.78747  Sterimol/B3: 5.19555
  Sterimol/B4: 7.28082  Sterimol/L: 19.1693 
 
 Surface and Volume Properties
  Accessible surface: 673.668  Positive charged surface: 387.901  Negative charged surface: 282.436  Volume: 392.375
  Hydrophobic surface: 591.98  Hydrophilic surface: 81.688
 
 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:


MMs01364384
ENAMINE-ZINC03311786