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ASINEX-ZINC04756200

 MMsINC code: MMs00369905
Type: Ionized
Formula: C24H26FN2O4+
SMILES:   Fc1ccccc1C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H25FN2O4/c1-16-6-8-17(9-7-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h2-9,21,29H,10-15H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.48 g/mol  logS: -4.79648  SlogP: 1.72302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135103  Sterimol/B1: 2.49602  Sterimol/B2: 5.27875  Sterimol/B3: 6.04295
  Sterimol/B4: 6.83173  Sterimol/L: 18.0426 
 
 Surface and Volume Properties
  Accessible surface: 684.13  Positive charged surface: 454.558  Negative charged surface: 229.572  Volume: 405.5
  Hydrophobic surface: 544.255  Hydrophilic surface: 139.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00369901
ASINEX-ZINC04756200