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ASINEX-ZINC04685528

 MMsINC code: MMs00359793
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CC)c1cc(ccc1OC)CNC1CCCc2c1cccc2
InChI:   InChI=1/C20H25NO2/c1-3-23-20-13-15(11-12-19(20)22-2)14-21-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,11-13,18,21H,3,6,8,10,14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.22211  SlogP: 4.62297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770856  Sterimol/B1: 2.41056  Sterimol/B2: 3.0062  Sterimol/B3: 4.30534
  Sterimol/B4: 8.21632  Sterimol/L: 15.6675 
 
 Surface and Volume Properties
  Accessible surface: 604.516  Positive charged surface: 436.941  Negative charged surface: 167.575  Volume: 326.75
  Hydrophobic surface: 554.249  Hydrophilic surface: 50.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00359794
ASINEX-ZINC04685528