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NIH-ZINC00452829

 MMsINC code: MMs02521670
Type: Ionized
Formula: C16H24ClN2O+
SMILES:   Clc1cc(NC(=O)CC[NH+]2CC(CC(C2)C)C)ccc1
InChI:   InChI=1/C16H23ClN2O/c1-12-8-13(2)11-19(10-12)7-6-16(20)18-15-5-3-4-14(17)9-15/h3-5,9,12-13H,6-8,10-11H2,1-2H3,(H,18,20)/p+1/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.834 g/mol  logS: -3.23437  SlogP: 2.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390375  Sterimol/B1: 2.29253  Sterimol/B2: 2.54611  Sterimol/B3: 4.06585
  Sterimol/B4: 7.14805  Sterimol/L: 17.444 
 
 Surface and Volume Properties
  Accessible surface: 577.036  Positive charged surface: 374.453  Negative charged surface: 202.583  Volume: 304.5
  Hydrophobic surface: 476.791  Hydrophilic surface: 100.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02521669
NIH-ZINC00452829