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NCID-ZINC01706357

 MMsINC code: MMs02334776
Type: Neutral
Formula: C19H25NO
SMILES:   OC(C(N(C)C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C19H25NO/c1-13(20(2)3)19(21)18-12-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-13,19,21H,4-5,8-9H2,1-3H3/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -5.13512  SlogP: 3.79754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843068  Sterimol/B1: 2.39651  Sterimol/B2: 2.63565  Sterimol/B3: 4.57621
  Sterimol/B4: 8.03736  Sterimol/L: 14.5353 
 
 Surface and Volume Properties
  Accessible surface: 519.043  Positive charged surface: 369.657  Negative charged surface: 139.76  Volume: 301.75
  Hydrophobic surface: 469.248  Hydrophilic surface: 49.795
 
 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


MMs02334777
NCID-ZINC01706357