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ENAMINE-ZINC06451865

 MMsINC code: MMs01663439
Type: Neutral
Formula: C22H30NO3+
SMILES:   OC1CCC[NH+](C1)CC(O)COC(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-17-8-5-6-12-21(17)22(18-9-3-2-4-10-18)26-16-20(25)15-23-13-7-11-19(24)14-23/h2-6,8-10,12,19-20,22,24-25H,7,11,13-16H2,1H3/p+1/t19-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -3.7637  SlogP: 1.59702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106961  Sterimol/B1: 2.01696  Sterimol/B2: 3.47763  Sterimol/B3: 6.83798
  Sterimol/B4: 8.23391  Sterimol/L: 16.7427 
 
 Surface and Volume Properties
  Accessible surface: 657.617  Positive charged surface: 450.046  Negative charged surface: 207.572  Volume: 376
  Hydrophobic surface: 574.763  Hydrophilic surface: 82.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01663440
ENAMINE-ZINC06451865