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NCID-ZINC01690805

 MMsINC code: MMs02323018
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(C(C)c1ccccc1)C#N
InChI:   InChI=1/C22H28N2O/c1-4-24(5-2)15-16-25-21-13-11-20(12-14-21)22(17-23)18(3)19-9-7-6-8-10-19/h6-14,18,22H,4-5,15-16H2,1-3H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.61912  SlogP: 4.81808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104073  Sterimol/B1: 2.67015  Sterimol/B2: 3.55041  Sterimol/B3: 4.83604
  Sterimol/B4: 8.22962  Sterimol/L: 15.8416 
 
 Surface and Volume Properties
  Accessible surface: 650.974  Positive charged surface: 433.638  Negative charged surface: 217.336  Volume: 364.375
  Hydrophobic surface: 527.202  Hydrophilic surface: 123.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02323019
NCID-ZINC01690805