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IBS-ZINC02290727

 MMsINC code: MMs01824951
Type: Ionized
Formula: C25H28FN6O2+
SMILES:   Fc1ccccc1CCn1c2nc3c(nc2c(C(=O)NCC[NH+]2CCOCC2)c1N)cccc3
InChI:   InChI=1/C25H27FN6O2/c26-18-6-2-1-5-17(18)9-11-32-23(27)21(25(33)28-10-12-31-13-15-34-16-14-31)22-24(32)30-20-8-4-3-7-19(20)29-22/h1-8H,9-16,27H2,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -5.01401  SlogP: 1.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412828  Sterimol/B1: 2.9709  Sterimol/B2: 4.09701  Sterimol/B3: 4.17606
  Sterimol/B4: 11.5096  Sterimol/L: 20.0159 
 
 Surface and Volume Properties
  Accessible surface: 771.151  Positive charged surface: 535.438  Negative charged surface: 235.713  Volume: 438.75
  Hydrophobic surface: 627.991  Hydrophilic surface: 143.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01824950
IBS-ZINC02290727