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IFLAB-ZINC04303784

 MMsINC code: MMs02037303
Type: Ionized
Formula: C23H27FN3O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)C2CC2)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C23H26FN3O3/c24-18-4-6-19(7-5-18)26-9-11-27(12-10-26)20(14-25-23(28)16-1-2-16)17-3-8-21-22(13-17)30-15-29-21/h3-8,13,16,20H,1-2,9-12,14-15H2,(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)=117.852 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: 0.0635281  Sterimol/B1: 2.9464  Sterimol/B2: 3.89804  Sterimol/B3: 4.66548
  Sterimol/B4: 8.65023  Sterimol/L: 19.2628 
 
 Surface and Volume Properties
  Accessible surface: 692.491  Positive charged surface: 475.051  Negative charged surface: 217.44  Volume: 398.25
  Hydrophobic surface: 544.473  Hydrophilic surface: 148.018
 
 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:


MMs02037302
IFLAB-ZINC04303784