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ASINEX-ZINC04844110

 MMsINC code: MMs00377128
Type: Ionized
Formula: C26H29FNO2+
SMILES:   Fc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H28FNO2/c27-24-13-11-23(12-14-24)26(29,19-21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)20-28-15-17-30-18-16-28/h1-14,25,29H,15-20H2/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.521 g/mol  logS: -5.14916  SlogP: 3.26637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168992  Sterimol/B1: 3.63875  Sterimol/B2: 4.08409  Sterimol/B3: 5.90138
  Sterimol/B4: 7.4852  Sterimol/L: 16.0844 
 
 Surface and Volume Properties
  Accessible surface: 669.798  Positive charged surface: 443.434  Negative charged surface: 226.364  Volume: 415
  Hydrophobic surface: 633.295  Hydrophilic surface: 36.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00377127
ASINEX-ZINC04844110