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ASINEX-ZINC04849666

 MMsINC code: MMs00380099
Type: Ionized
Formula: C22H35N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CCC)c2nnnn2C2CCCCC2)cc1
InChI:   InChI=1/C22H34N6O/c1-3-7-21(22-23-24-25-28(22)19-8-5-4-6-9-19)27-16-14-26(15-17-27)18-10-12-20(29-2)13-11-18/h10-13,19,21H,3-9,14-17H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.563 g/mol  logS: -3.34466  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542755  Sterimol/B1: 2.20075  Sterimol/B2: 3.40011  Sterimol/B3: 5.16984
  Sterimol/B4: 9.17237  Sterimol/L: 20.6207 
 
 Surface and Volume Properties
  Accessible surface: 713.194  Positive charged surface: 530.457  Negative charged surface: 149.516  Volume: 417.75
  Hydrophobic surface: 633.625  Hydrophilic surface: 79.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00380098
ASINEX-ZINC04849666