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IFLAB-ZINC04303799

 MMsINC code: MMs02037327
Type: Ionized
Formula: C23H27FN3O3+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(CNC(=O)C1CC1)c1cc2OCOc2cc1
InChI:   InChI=1/C23H26FN3O3/c24-18-3-1-2-4-19(18)26-9-11-27(12-10-26)20(14-25-23(28)16-5-6-16)17-7-8-21-22(13-17)30-15-29-21/h1-4,7-8,13,16,20H,5-6,9-12,14-15H2,(H,25,28)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -3.83404  SlogP: 1.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15748  Sterimol/B1: 2.36302  Sterimol/B2: 3.17705  Sterimol/B3: 5.31887
  Sterimol/B4: 11.5727  Sterimol/L: 16.6748 
 
 Surface and Volume Properties
  Accessible surface: 681.351  Positive charged surface: 479.445  Negative charged surface: 201.907  Volume: 396.5
  Hydrophobic surface: 549.325  Hydrophilic surface: 132.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02037326
IFLAB-ZINC04303799