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ASINEX-ZINC04856531

 MMsINC code: MMs00385273
Type: Ionized
Formula: C23H30FN6O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CCC)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-3-4-22(29-15-13-28(14-16-29)20-9-7-19(24)8-10-20)23-25-26-27-30(23)17-18-5-11-21(31-2)12-6-18/h5-12,22H,3-4,13-17H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -3.9364  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095474  Sterimol/B1: 2.44545  Sterimol/B2: 2.97438  Sterimol/B3: 5.00276
  Sterimol/B4: 8.63209  Sterimol/L: 20.2595 
 
 Surface and Volume Properties
  Accessible surface: 687.734  Positive charged surface: 448.232  Negative charged surface: 205.865  Volume: 426
  Hydrophobic surface: 598.698  Hydrophilic surface: 89.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00385272
ASINEX-ZINC04856531