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PUBCHEM-ZINC03718595

 MMsINC code: MMs03055972
Type: Neutral
Formula: C25H27FN2O
SMILES:   Fc1cc(ccc1)C(N1CCCNCC1)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C25H27FN2O/c26-22-11-6-10-21(18-22)25(28-16-7-14-27-15-17-28)23-12-4-5-13-24(23)29-19-20-8-2-1-3-9-20/h1-6,8-13,18,25,27H,7,14-17,19H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.502 g/mol  logS: -5.25504  SlogP: 5.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265834  Sterimol/B1: 2.95652  Sterimol/B2: 5.32076  Sterimol/B3: 6.29869
  Sterimol/B4: 6.79321  Sterimol/L: 15.5051 
 
 Surface and Volume Properties
  Accessible surface: 642.376  Positive charged surface: 418.471  Negative charged surface: 223.905  Volume: 392.5
  Hydrophobic surface: 617.686  Hydrophilic surface: 24.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03055973
PUBCHEM-ZINC03718595