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PUBCHEM-ZINC01081316

 MMsINC code: MMs02765943
Type: Neutral
Formula: C22H27NO2
SMILES:   OC(CC1N(C)C(CCC1)CC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -3.99088  SlogP: 4.3315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138679  Sterimol/B1: 2.06651  Sterimol/B2: 3.34821  Sterimol/B3: 6.6888
  Sterimol/B4: 7.05622  Sterimol/L: 16.8656 
 
 Surface and Volume Properties
  Accessible surface: 613.282  Positive charged surface: 384.996  Negative charged surface: 228.286  Volume: 351
  Hydrophobic surface: 552.258  Hydrophilic surface: 61.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02765944
PUBCHEM-ZINC01081316