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CHEMBRIDGE-ZINC04842313

 MMsINC code: MMs00799612
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(CCCC[NH+]1CC(CC(C1)C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.18226  SlogP: 2.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424814  Sterimol/B1: 2.17095  Sterimol/B2: 2.5026  Sterimol/B3: 5.24615
  Sterimol/B4: 6.75801  Sterimol/L: 19.4925 
 
 Surface and Volume Properties
  Accessible surface: 629.072  Positive charged surface: 463.886  Negative charged surface: 165.185  Volume: 335
  Hydrophobic surface: 528.973  Hydrophilic surface: 100.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00799611
CHEMBRIDGE-ZINC04842313