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ASINEX-ZINC04552641

 MMsINC code: MMs00351661
Type: Neutral
Formula: C15H20N2O2
SMILES:   O=C1N(CCN2CCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H20N2O2/c18-14-12-10-3-4-11(9-10)13(12)15(19)17(14)8-7-16-5-1-2-6-16/h3-4,10-13H,1-2,5-9H2/t10-,11+,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -0.98818  SlogP: 0.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746612  Sterimol/B1: 3.26838  Sterimol/B2: 3.60284  Sterimol/B3: 3.65165
  Sterimol/B4: 4.5345  Sterimol/L: 14.7458 
 
 Surface and Volume Properties
  Accessible surface: 492.574  Positive charged surface: 359.261  Negative charged surface: 133.312  Volume: 257.25
  Hydrophobic surface: 381.806  Hydrophilic surface: 110.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00351662
ASINEX-ZINC04552641