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ASINEX-ZINC04240109

 MMsINC code: MMs00321128
Type: Ionized
Formula: C21H26N3O5+
SMILES:   O1CC[NH+](CC1)CC(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C21H25N3O5/c1-27-17-6-3-15(4-7-17)21(26)22-16-5-8-19(28-2)18(13-16)23-20(25)14-24-9-11-29-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -3.8227  SlogP: 0.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433522  Sterimol/B1: 2.22177  Sterimol/B2: 2.9686  Sterimol/B3: 4.61069
  Sterimol/B4: 11.1782  Sterimol/L: 17.7486 
 
 Surface and Volume Properties
  Accessible surface: 723.524  Positive charged surface: 552.524  Negative charged surface: 171.001  Volume: 384.625
  Hydrophobic surface: 604.27  Hydrophilic surface: 119.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00321127
ASINEX-ZINC04240109