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IFLAB-ZINC04568863

 MMsINC code: MMs02059481
Type: Ionized
Formula: C21H25FN3O3+
SMILES:   Fc1ccc(cc1)C(=O)NCC([NH+]1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24FN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -3.46922  SlogP: 0.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773823  Sterimol/B1: 3.5683  Sterimol/B2: 4.17001  Sterimol/B3: 4.3569
  Sterimol/B4: 7.56625  Sterimol/L: 17.7184 
 
 Surface and Volume Properties
  Accessible surface: 634.932  Positive charged surface: 464.427  Negative charged surface: 170.506  Volume: 368.25
  Hydrophobic surface: 531.087  Hydrophilic surface: 103.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02059480
IFLAB-ZINC04568863