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ASINEX-ZINC04907324

 MMsINC code: MMs00402160
Type: Ionized
Formula: C21H31N6O+
SMILES:   O=C(NC1CCCCC1C)Cn1nc(nn1)-c1ccc(cc1)C[NH+]1CCCC1
InChI:   InChI=1/C21H30N6O/c1-16-6-2-3-7-19(16)22-20(28)15-27-24-21(23-25-27)18-10-8-17(9-11-18)14-26-12-4-5-13-26/h8-11,16,19H,2-7,12-15H2,1H3,(H,22,28)/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -4.16005  SlogP: 1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442171  Sterimol/B1: 2.38647  Sterimol/B2: 3.59392  Sterimol/B3: 5.5566
  Sterimol/B4: 5.75179  Sterimol/L: 21.0667 
 
 Surface and Volume Properties
  Accessible surface: 709.663  Positive charged surface: 512.883  Negative charged surface: 196.78  Volume: 394.625
  Hydrophobic surface: 571.227  Hydrophilic surface: 138.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00402159
ASINEX-ZINC04907324