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CHEMBRIDGE-ZINC04744305

 MMsINC code: MMs00782384
Type: Ionized
Formula: C19H28ClN2O+
SMILES:   Clc1cc(ccc1)C(=O)N1CCC([NH+]2CC(CC(C2)C)C)CC1
InChI:   InChI=1/C19H27ClN2O/c1-14-10-15(2)13-22(12-14)18-6-8-21(9-7-18)19(23)16-4-3-5-17(20)11-16/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.899 g/mol  logS: -3.74288  SlogP: 2.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108121  Sterimol/B1: 2.45051  Sterimol/B2: 3.5665  Sterimol/B3: 5.73355
  Sterimol/B4: 6.23577  Sterimol/L: 16.2868 
 
 Surface and Volume Properties
  Accessible surface: 603.332  Positive charged surface: 402.117  Negative charged surface: 201.215  Volume: 340.875
  Hydrophobic surface: 526.668  Hydrophilic surface: 76.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00782383
CHEMBRIDGE-ZINC04744305