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NCID-ZINC05493387

 MMsINC code: MMs02466820
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C)c1ccccc1C1NC(C2CC1CCC2)c1ccccc1OC
InChI:   InChI=1/C22H27NO2/c1-24-19-12-5-3-10-17(19)21-15-8-7-9-16(14-15)22(23-21)18-11-4-6-13-20(18)25-2/h3-6,10-13,15-16,21-23H,7-9,14H2,1-2H3/t15-,16+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.56491  SlogP: 5.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372915  Sterimol/B1: 2.17319  Sterimol/B2: 2.33526  Sterimol/B3: 7.24607
  Sterimol/B4: 8.54077  Sterimol/L: 12.9913 
 
 Surface and Volume Properties
  Accessible surface: 566.879  Positive charged surface: 422.091  Negative charged surface: 144.788  Volume: 342.375
  Hydrophobic surface: 560.554  Hydrophilic surface: 6.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02466821
NCID-ZINC05493387