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ENAMINE-ZINC04979901

 MMsINC code: MMs01571744
Type: Neutral
Formula: C22H31N3O3+2
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1[nH+]cccc1)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C22H29N3O3/c1-3-6-18-8-9-20(21(15-18)27-2)28-17-19(26)16-24-11-13-25(14-12-24)22-7-4-5-10-23-22/h3-5,7-10,15,19,26H,1,6,11-14,16-17H2,2H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -3.52753  SlogP: 0.38257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343886  Sterimol/B1: 2.36543  Sterimol/B2: 3.42093  Sterimol/B3: 3.93728
  Sterimol/B4: 7.67901  Sterimol/L: 23.2937 
 
 Surface and Volume Properties
  Accessible surface: 730.1  Positive charged surface: 576.907  Negative charged surface: 153.192  Volume: 397.375
  Hydrophobic surface: 575.447  Hydrophilic surface: 154.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01571745
ENAMINE-ZINC04979901


MMs01571746
ENAMINE-ZINC04979901