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PUBCHEM-ZINC05688993

 MMsINC code: MMs03349343
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCN(C)C)C1C=CC2=C(CCC=C2)Cc2c1cccc2
InChI:   InChI=1/C20H25NO/c1-21(2)13-14-22-20-12-11-16-7-3-4-8-17(16)15-18-9-5-6-10-19(18)20/h3,5-7,9-12,20H,4,8,13-15H2,1-2H3/b12-11-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.97251  SlogP: 4.16027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232483  Sterimol/B1: 3.63235  Sterimol/B2: 4.32758  Sterimol/B3: 5.28966
  Sterimol/B4: 6.29771  Sterimol/L: 14.1815 
 
 Surface and Volume Properties
  Accessible surface: 565.414  Positive charged surface: 430.439  Negative charged surface: 131.364  Volume: 321.625
  Hydrophobic surface: 540.07  Hydrophilic surface: 25.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03349344
PUBCHEM-ZINC05688993