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IFLAB-ZINC02966239

 MMsINC code: MMs02004000
Type: Neutral
Formula: C21H23F2N2O3+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccccc1OC)CCCC2
InChI:   InChI=1/C21H23F2N2O3/c1-27-18-7-3-2-6-17(18)24-14-21(26,25-13-5-4-8-19(24)25)15-9-11-16(12-10-15)28-20(22)23/h2-3,6-7,9-12,20,26H,4-5,8,13-14H2,1H3/q+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.823 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: 0.223543  Sterimol/B1: 3.48528  Sterimol/B2: 5.41352  Sterimol/B3: 5.60367
  Sterimol/B4: 5.72332  Sterimol/L: 15.6764 
 
 Surface and Volume Properties
  Accessible surface: 615.441  Positive charged surface: 412.632  Negative charged surface: 202.809  Volume: 356.25
  Hydrophobic surface: 480.805  Hydrophilic surface: 134.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.