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NCID-ZINC01670705

 MMsINC code: MMs02306707
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(CN(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-18(2)13-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-17,19H,13H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -2.75772  SlogP: 3.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229277  Sterimol/B1: 2.02851  Sterimol/B2: 3.39625  Sterimol/B3: 5.50896
  Sterimol/B4: 6.67587  Sterimol/L: 14.2069 
 
 Surface and Volume Properties
  Accessible surface: 503.703  Positive charged surface: 339.238  Negative charged surface: 164.465  Volume: 275.375
  Hydrophobic surface: 469.731  Hydrophilic surface: 33.972
 
 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


MMs02306708
NCID-ZINC01670705