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NIH-ZINC04093234

 MMsINC code: MMs02530885
Type: Ionized
Formula: C24H27FN7O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1CCOC
InChI:   InChI=1/C24H26FN7O/c1-33-16-15-32-24(27-28-29-32)23(19-8-9-21-18(17-19)5-4-10-26-21)31-13-11-30(12-14-31)22-7-3-2-6-20(22)25/h2-10,17,23H,11-16H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.526 g/mol  logS: -3.573  SlogP: 1.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184007  Sterimol/B1: 2.34636  Sterimol/B2: 2.80467  Sterimol/B3: 7.32958
  Sterimol/B4: 11.5893  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 735.584  Positive charged surface: 484.675  Negative charged surface: 212.389  Volume: 430
  Hydrophobic surface: 647.72  Hydrophilic surface: 87.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02530884
NIH-ZINC04093234