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ASINEX-ZINC04375786

 MMsINC code: MMs00328202
Type: Ionized
Formula: C25H27FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26FNO/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21/h3-16,18,23-24,28H,17H2,1-2H3/p+1/t18-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.495 g/mol  logS: -5.61433  SlogP: 4.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224068  Sterimol/B1: 2.30674  Sterimol/B2: 6.00186  Sterimol/B3: 6.48037
  Sterimol/B4: 8.01159  Sterimol/L: 14.9023 
 
 Surface and Volume Properties
  Accessible surface: 634.885  Positive charged surface: 386.796  Negative charged surface: 248.089  Volume: 389.75
  Hydrophobic surface: 577.901  Hydrophilic surface: 56.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00328201
ASINEX-ZINC04375786