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ASINEX-ZINC03902817

 MMsINC code: MMs00293856
Type: Neutral
Formula: C19H28N2O
SMILES:   OC(CNC1CCCCC1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C19H28N2O/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16/h6-7,10-11,16-17,20,22H,3-5,8-9,12-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -3.07819  SlogP: 3.80774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429004  Sterimol/B1: 2.68998  Sterimol/B2: 3.03067  Sterimol/B3: 4.07171
  Sterimol/B4: 7.59688  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 586.743  Positive charged surface: 408.664  Negative charged surface: 172.273  Volume: 325.875
  Hydrophobic surface: 546.163  Hydrophilic surface: 40.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00293857
ASINEX-ZINC03902817