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ASINEX-ZINC04891830

 MMsINC code: MMs00396119
Type: Neutral
Formula: C15H23NO
SMILES:   O(C)c1ccc(cc1)CNC1CCCCC1C
InChI:   InChI=1/C15H23NO/c1-12-5-3-4-6-15(12)16-11-13-7-9-14(17-2)10-8-13/h7-10,12,15-16H,3-6,11H2,1-2H3/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.84867  SlogP: 3.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717999  Sterimol/B1: 1.969  Sterimol/B2: 2.37515  Sterimol/B3: 4.96492
  Sterimol/B4: 5.12541  Sterimol/L: 16.2727 
 
 Surface and Volume Properties
  Accessible surface: 494.223  Positive charged surface: 372.259  Negative charged surface: 121.965  Volume: 257.375
  Hydrophobic surface: 452.86  Hydrophilic surface: 41.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00396120
ASINEX-ZINC04891830