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MICROSOURCE-ZINC03983924

 MMsINC code: MMs02189607
Type: Ionized
Formula: C22H30NO2+
SMILES:   OC(CC1[NH+](C)C(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.75245  SlogP: 2.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754719  Sterimol/B1: 3.0221  Sterimol/B2: 3.27942  Sterimol/B3: 4.89171
  Sterimol/B4: 6.80176  Sterimol/L: 18.5084 
 
 Surface and Volume Properties
  Accessible surface: 622.773  Positive charged surface: 429.864  Negative charged surface: 192.908  Volume: 368.5
  Hydrophobic surface: 550.327  Hydrophilic surface: 72.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs02189606
MICROSOURCE-ZINC03983924