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IBS-ZINC05164555

 MMsINC code: MMs01926891
Type: Ionized
Formula: C23H25N4O3+
SMILES:   O1CC[NH+](CC1)CCN1C=NC=2Oc3c(ccc(O)c3)C(C=2C1=N)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c24-22-21-20(16-4-2-1-3-5-16)18-7-6-17(28)14-19(18)30-23(21)25-15-27(22)9-8-26-10-12-29-13-11-26/h1-7,14-15,20,24,28H,8-13H2/p+1/b24-22+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -4.81629  SlogP: 1.36437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104785  Sterimol/B1: 2.48743  Sterimol/B2: 3.31774  Sterimol/B3: 5.14287
  Sterimol/B4: 8.80545  Sterimol/L: 17.844 
 
 Surface and Volume Properties
  Accessible surface: 664.732  Positive charged surface: 474.35  Negative charged surface: 190.382  Volume: 392.75
  Hydrophobic surface: 511.94  Hydrophilic surface: 152.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01926890
IBS-ZINC05164555