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CHEMDIV-ZINC02501883

 MMsINC code: MMs00882582
Type: Ionized
Formula: C21H24NO3+
SMILES:   O1CC[NH+](CC1)C(C#CCOc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H23NO3/c1-23-19-11-9-18(10-12-19)21(22-13-16-24-17-14-22)8-5-15-25-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,13-17H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -4.34676  SlogP: 1.82931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713075  Sterimol/B1: 2.20072  Sterimol/B2: 2.2993  Sterimol/B3: 5.36694
  Sterimol/B4: 9.86952  Sterimol/L: 18.21 
 
 Surface and Volume Properties
  Accessible surface: 651.813  Positive charged surface: 465.986  Negative charged surface: 185.827  Volume: 353.75
  Hydrophobic surface: 578.805  Hydrophilic surface: 73.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00882581
CHEMDIV-ZINC02501883