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ASINEX-ZINC04375773

 MMsINC code: MMs00328194
Type: Ionized
Formula: C26H29FNO+
SMILES:   Fc1ccc(cc1)C1(O)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28FNO/c1-18-24(20-10-6-4-7-11-20)28(3)25(21-12-8-5-9-13-21)19(2)26(18,29)22-14-16-23(27)17-15-22/h4-19,24-25,29H,1-3H3/p+1/t18-,19+,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.522 g/mol  logS: -5.8161  SlogP: 4.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245328  Sterimol/B1: 2.92472  Sterimol/B2: 3.71144  Sterimol/B3: 5.01253
  Sterimol/B4: 9.75759  Sterimol/L: 14.565 
 
 Surface and Volume Properties
  Accessible surface: 634.312  Positive charged surface: 396.044  Negative charged surface: 238.268  Volume: 408.875
  Hydrophobic surface: 572.607  Hydrophilic surface: 61.705
 
 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:


MMs00328193
ASINEX-ZINC04375773