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ASINEX-ZINC04454213

 MMsINC code: MMs00338247
Type: Ionized
Formula: C20H27N6O3+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C20H26N6O3/c1-3-24-9-11-25(12-10-24)19-21-17-16(18(28)22-20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,3,9-13H2,1-2H3,(H,22,28,29)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -3.23838  SlogP: 0.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845025  Sterimol/B1: 3.44813  Sterimol/B2: 3.52927  Sterimol/B3: 3.84315
  Sterimol/B4: 9.99249  Sterimol/L: 16.3342 
 
 Surface and Volume Properties
  Accessible surface: 642.111  Positive charged surface: 480.016  Negative charged surface: 162.095  Volume: 381.625
  Hydrophobic surface: 434.842  Hydrophilic surface: 207.269
 
 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:


MMs00338246
ASINEX-ZINC04454213