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IBS-ZINC02269607

 MMsINC code: MMs01819706
Type: Ionized
Formula: C23H27FN5O2+
SMILES:   Fc1cc2c(N(C=C(C(=O)NCc3ncccc3)C2=O)CC)cc1N1CC[NH+](CC1)C
InChI:   InChI=1/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-6-4-5-7-25-16)22(30)17-12-19(24)21(13-20(17)28)29-10-8-27(2)9-11-29/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.5 g/mol  logS: -3.45539  SlogP: 1.0447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396971  Sterimol/B1: 2.41717  Sterimol/B2: 2.66549  Sterimol/B3: 4.5051
  Sterimol/B4: 9.84507  Sterimol/L: 19.6796 
 
 Surface and Volume Properties
  Accessible surface: 720.083  Positive charged surface: 540.75  Negative charged surface: 179.333  Volume: 410.25
  Hydrophobic surface: 543.158  Hydrophilic surface: 176.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01819705
IBS-ZINC02269607