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IBS-ZINC05387691

 MMsINC code: MMs01945000
Type: Ionized
Formula: C23H24N7O+
SMILES:   O1CC[NH+](CC1)CCn1c2nc3c(nc2c(-c2[nH]c4c(n2)cccc4)c1N)cccc3
InChI:   InChI=1/C23H23N7O/c24-21-19(22-26-16-6-2-3-7-17(16)27-22)20-23(28-18-8-4-1-5-15(18)25-20)30(21)10-9-29-11-13-31-14-12-29/h1-8H,9-14,24H2,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.493 g/mol  logS: -5.84889  SlogP: 1.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354453  Sterimol/B1: 3.1864  Sterimol/B2: 3.51994  Sterimol/B3: 4.03303
  Sterimol/B4: 9.72457  Sterimol/L: 18.6468 
 
 Surface and Volume Properties
  Accessible surface: 698.807  Positive charged surface: 484.041  Negative charged surface: 214.766  Volume: 393.25
  Hydrophobic surface: 563.233  Hydrophilic surface: 135.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs01944999
IBS-ZINC05387691