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ASINEX-ZINC04997850

 MMsINC code: MMs00427123
Type: Neutral
Formula: C16H17NO
SMILES:   O(C)c1cc(ccc1)C1NCCc2c1cccc2
InChI:   InChI=1/C16H17NO/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16/h2-8,11,16-17H,9-10H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -3.12753  SlogP: 3.02577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110355  Sterimol/B1: 2.90984  Sterimol/B2: 4.76427  Sterimol/B3: 4.79408
  Sterimol/B4: 5.06416  Sterimol/L: 13.5985 
 
 Surface and Volume Properties
  Accessible surface: 469.981  Positive charged surface: 332.543  Negative charged surface: 137.438  Volume: 248
  Hydrophobic surface: 438.833  Hydrophilic surface: 31.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00427124
ASINEX-ZINC04997850