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ASINEX-ZINC00172087

 MMsINC code: MMs00084017
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C)c1cc(OC)ccc1CNCc1ccccc1OC
InChI:   InChI=1/C17H21NO3/c1-19-15-9-8-14(17(10-15)21-3)12-18-11-13-6-4-5-7-16(13)20-2/h4-10,18H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.04442  SlogP: 3.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940072  Sterimol/B1: 2.59347  Sterimol/B2: 3.50194  Sterimol/B3: 4.95347
  Sterimol/B4: 7.70914  Sterimol/L: 15.6397 
 
 Surface and Volume Properties
  Accessible surface: 574.224  Positive charged surface: 446.415  Negative charged surface: 127.809  Volume: 295.375
  Hydrophobic surface: 538.613  Hydrophilic surface: 35.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00084018
ASINEX-ZINC00172087