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ENAMINE-ZINC04164680

 MMsINC code: MMs01532128
Type: Tautomer
Formula: C24H33NO3
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CCCCC1CCO
InChI:   InChI=1/C24H33NO3/c1-19-9-5-6-13-23(19)24(20-10-3-2-4-11-20)28-18-22(27)17-25-15-8-7-12-21(25)14-16-26/h2-6,9-11,13,21-22,24,26-27H,7-8,12,14-18H2,1H3/t21-,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.19163  SlogP: 3.79432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153313  Sterimol/B1: 2.5188  Sterimol/B2: 4.63464  Sterimol/B3: 6.02584
  Sterimol/B4: 7.85157  Sterimol/L: 16.0941 
 
 Surface and Volume Properties
  Accessible surface: 698.459  Positive charged surface: 478.439  Negative charged surface: 220.02  Volume: 403.625
  Hydrophobic surface: 606.292  Hydrophilic surface: 92.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01532127
ENAMINE-ZINC04164680