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NIH-ZINC06530036

 MMsINC code: MMs02538770
Type: Ionized
Formula: C26H30FN6O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)Cc2nc3N(C)C(=O)N(C)C(=O)c3n2Cc2ccccc2C)
cc1
InChI:   InChI=1/C26H29FN6O2/c1-18-6-4-5-7-19(18)16-33-22(28-24-23(33)25(34)30(3)26(35)29(24)2)17-31-12-14-32(15-13-31)21-10-8-20(27)9-11-21/h4-11H,12-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.564 g/mol  logS: -4.7746  SlogP: 2.45862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785037  Sterimol/B1: 2.39541  Sterimol/B2: 5.35718  Sterimol/B3: 5.4477
  Sterimol/B4: 8.27862  Sterimol/L: 19.3732 
 
 Surface and Volume Properties
  Accessible surface: 754.59  Positive charged surface: 529.62  Negative charged surface: 224.971  Volume: 457.875
  Hydrophobic surface: 650.935  Hydrophilic surface: 103.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02538769
NIH-ZINC06530036