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IBS-ZINC02215031

 MMsINC code: MMs01805294
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O1CCCC1C[NH+]1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc23)C1
InChI:   InChI=1/C22H30N4O2/c27-22(16-5-2-1-3-6-16)23-17-8-9-20-19(13-17)24-21-15-25(10-11-26(20)21)14-18-7-4-12-28-18/h8-9,13,16,18H,1-7,10-12,14-15H2,(H,23,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.27794  SlogP: 2.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370434  Sterimol/B1: 2.8253  Sterimol/B2: 3.84258  Sterimol/B3: 4.30178
  Sterimol/B4: 5.22861  Sterimol/L: 21.8118 
 
 Surface and Volume Properties
  Accessible surface: 687.41  Positive charged surface: 537.059  Negative charged surface: 150.351  Volume: 386.875
  Hydrophobic surface: 603.161  Hydrophilic surface: 84.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01805293
IBS-ZINC02215031