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NCID-ZINC04411003

 MMsINC code: MMs02385728
Type: Ionized
Formula: C22H32NO2+
SMILES:   O(C(C([NH+]1CCCC1)C)C)C(=O)C(C1CCCC=C1)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3/p+1/t17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.503 g/mol  logS: -4.41989  SlogP: 3.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167599  Sterimol/B1: 2.70454  Sterimol/B2: 4.25386  Sterimol/B3: 6.22756
  Sterimol/B4: 7.49257  Sterimol/L: 14.7214 
 
 Surface and Volume Properties
  Accessible surface: 585.687  Positive charged surface: 438.274  Negative charged surface: 147.413  Volume: 374.75
  Hydrophobic surface: 497.032  Hydrophilic surface: 88.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02385727
NCID-ZINC04411003