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PUBCHEM-ZINC05958037

 MMsINC code: MMs03460883
Type: Neutral
Formula: C18H19NO
SMILES:   OC(CN(C)C)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C18H19NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11,18,20H,12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.356 g/mol  logS: -4.80955  SlogP: 3.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409697  Sterimol/B1: 3.3698  Sterimol/B2: 3.57922  Sterimol/B3: 3.70915
  Sterimol/B4: 5.21067  Sterimol/L: 16.4347 
 
 Surface and Volume Properties
  Accessible surface: 508.661  Positive charged surface: 329.06  Negative charged surface: 159.804  Volume: 278.125
  Hydrophobic surface: 467.298  Hydrophilic surface: 41.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03460884
PUBCHEM-ZINC05958037