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ASINEX-ZINC04847452

 MMsINC code: MMs00377388
Type: Ionized
Formula: C22H31N6O2+
SMILES:   Oc1nc2c(cc1C[NH+](Cc1nnnn1C1CCCCC1)CCO)cc(cc2)CC
InChI:   InChI=1/C22H30N6O2/c1-2-16-8-9-20-17(12-16)13-18(22(30)23-20)14-27(10-11-29)15-21-24-25-26-28(21)19-6-4-3-5-7-19/h8-9,12-13,19,29H,2-7,10-11,14-15H2,1H3,(H,23,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -3.47184  SlogP: 2.20017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653073  Sterimol/B1: 2.37455  Sterimol/B2: 4.52359  Sterimol/B3: 4.8845
  Sterimol/B4: 7.51349  Sterimol/L: 18.092 
 
 Surface and Volume Properties
  Accessible surface: 679.108  Positive charged surface: 468.92  Negative charged surface: 170.714  Volume: 407.625
  Hydrophobic surface: 548.667  Hydrophilic surface: 130.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00377387
ASINEX-ZINC04847452