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ENAMINE-ZINC06300790

 MMsINC code: MMs01660704
Type: Neutral
Formula: C25H29NO2
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC(O)CNC(C)c1ccccc1
InChI:   InChI=1/C25H29NO2/c1-19-13-15-23(16-14-19)25(22-11-7-4-8-12-22)28-18-24(27)17-26-20(2)21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -5.40241  SlogP: 5.00372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823828  Sterimol/B1: 2.23884  Sterimol/B2: 3.50691  Sterimol/B3: 4.81184
  Sterimol/B4: 9.99923  Sterimol/L: 19.5822 
 
 Surface and Volume Properties
  Accessible surface: 731.701  Positive charged surface: 447.321  Negative charged surface: 284.38  Volume: 399.375
  Hydrophobic surface: 664.915  Hydrophilic surface: 66.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01660705
ENAMINE-ZINC06300790