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NCID-ZINC01594877

 MMsINC code: MMs02249226
Type: Ionized
Formula: C20H24NO2+
SMILES:   Oc1cc2c3cc(ccc3ccc2cc1)C(O)C[NH+](CC)CC
InChI:   InChI=1/C20H23NO2/c1-3-21(4-2)13-20(23)16-8-7-14-5-6-15-9-10-17(22)12-19(15)18(14)11-16/h5-12,20,22-23H,3-4,13H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.417 g/mol  logS: -5.07763  SlogP: 2.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040095  Sterimol/B1: 2.72366  Sterimol/B2: 3.10479  Sterimol/B3: 4.37185
  Sterimol/B4: 7.73806  Sterimol/L: 16.58 
 
 Surface and Volume Properties
  Accessible surface: 581.838  Positive charged surface: 370.635  Negative charged surface: 189.494  Volume: 325.5
  Hydrophobic surface: 445.203  Hydrophilic surface: 136.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02249225
NCID-ZINC01594877