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IFLAB-ZINC02966342

 MMsINC code: MMs02004055
Type: Neutral
Formula: C21H23F2N2O3+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C21H23F2N2O3/c1-27-17-11-7-16(8-12-17)24-14-21(26,25-13-3-2-4-19(24)25)15-5-9-18(10-6-15)28-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.422 g/mol  logS: -3.83446  SlogP: 4.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193457  Sterimol/B1: 3.31013  Sterimol/B2: 3.88314  Sterimol/B3: 4.87864
  Sterimol/B4: 7.58463  Sterimol/L: 16.7122 
 
 Surface and Volume Properties
  Accessible surface: 618.256  Positive charged surface: 412.035  Negative charged surface: 206.22  Volume: 358.125
  Hydrophobic surface: 475.492  Hydrophilic surface: 142.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.