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ENAMINE-ZINC06786512

 MMsINC code: MMs01696629
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(C)c1ccc(cc1)C(CNCC(O)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H26N2O2/c1-29-20-13-11-18(12-14-20)22(23-16-27-24-10-6-5-9-21(23)24)15-26-17-25(28)19-7-3-2-4-8-19/h2-14,16,22,25-28H,15,17H2,1H3/t22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.73495  SlogP: 4.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122721  Sterimol/B1: 2.12376  Sterimol/B2: 3.54818  Sterimol/B3: 5.02354
  Sterimol/B4: 11.7676  Sterimol/L: 18.0443 
 
 Surface and Volume Properties
  Accessible surface: 704.217  Positive charged surface: 440.456  Negative charged surface: 261.044  Volume: 392.75
  Hydrophobic surface: 617.555  Hydrophilic surface: 86.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01696630
ENAMINE-ZINC06786512