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NCID-ZINC06040611

 MMsINC code: MMs02518922
Type: Ionized
Formula: C28H31F2N2O2+
SMILES:   Fc1ccc(cc1)C(OCC(=O)N1CC[NH+](CC1)CCCc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C28H30F2N2O2/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.564 g/mol  logS: -5.979  SlogP: 3.52617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884607  Sterimol/B1: 3.5923  Sterimol/B2: 4.65376  Sterimol/B3: 6.42032
  Sterimol/B4: 6.7876  Sterimol/L: 21.3919 
 
 Surface and Volume Properties
  Accessible surface: 819.207  Positive charged surface: 511.249  Negative charged surface: 307.958  Volume: 463.75
  Hydrophobic surface: 761.557  Hydrophilic surface: 57.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02518921
NCID-ZINC06040611