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IBS-ZINC06745471

 MMsINC code: MMs01967359
Type: Ionized
Formula: C21H27N4O3+
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)N2CC[NH+](CC2)CCO)C1
InChI:   InChI=1/C21H26N4O3/c1-28-17-4-2-15(3-5-17)16-12-19-18(20(27)13-16)14-22-21(23-19)25-8-6-24(7-9-25)10-11-26/h2-5,14,16,26H,6-13H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -2.91462  SlogP: 0.09507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409881  Sterimol/B1: 2.19604  Sterimol/B2: 2.6155  Sterimol/B3: 4.66918
  Sterimol/B4: 8.81225  Sterimol/L: 20.3966 
 
 Surface and Volume Properties
  Accessible surface: 676.784  Positive charged surface: 550.092  Negative charged surface: 126.693  Volume: 376.375
  Hydrophobic surface: 530.555  Hydrophilic surface: 146.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01967358
IBS-ZINC06745471