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PUBCHEM-ZINC05790552

 MMsINC code: MMs03386774
Type: Ionized
Formula: C22H24N5O4+
SMILES:   O1CCCC1C[NH+]1CCn2c(nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc23
)C1
InChI:   InChI=1/C22H23N5O4/c28-22(15-3-6-17(7-4-15)27(29)30)23-16-5-8-20-19(12-16)24-21-14-25(9-10-26(20)21)13-18-2-1-11-31-18/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.465 g/mol  logS: -4.98155  SlogP: 2.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258598  Sterimol/B1: 2.55197  Sterimol/B2: 3.8122  Sterimol/B3: 3.83435
  Sterimol/B4: 6.50181  Sterimol/L: 23.1902 
 
 Surface and Volume Properties
  Accessible surface: 701.184  Positive charged surface: 449.658  Negative charged surface: 251.526  Volume: 391
  Hydrophobic surface: 533.828  Hydrophilic surface: 167.356
 
 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: 0
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Parent related molecule:


MMs03386773
PUBCHEM-ZINC05790552