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ACROSORGANICS-ZINC00020244

 MMsINC code: MMs00002783
Type: Neutral
Formula: C17H21NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CCN(C)C
InChI:   InChI=1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.16687  SlogP: 3.4497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203073  Sterimol/B1: 3.94647  Sterimol/B2: 4.04349  Sterimol/B3: 4.96771
  Sterimol/B4: 5.70416  Sterimol/L: 13.2272 
 
 Surface and Volume Properties
  Accessible surface: 520.2  Positive charged surface: 374.272  Negative charged surface: 145.927  Volume: 280.625
  Hydrophobic surface: 520.2  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00002784
ACROSORGANICS-ZINC00020244